REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w79_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVVPAIDLF RGKVARMIKG RKENTIFYEK DPVELVEKLI EEGFTLIHVV DATA SEQUENCE DLSNAIENSG ENLPVLEKLS EFAEYIQIGG GIRSLDYAEK LRKLGYRRQI DATA SEQUENCE VSSKVLEDPS SLKSLREIDV EPVFSLVTRG GRVAFKGWLA EEEIDPVSLL DATA SEQUENCE KRLKEYGLEE IVHTEIEKVG TLQEHDFSLT KKIAIEAEVK VLAAGGISSE DATA SEQUENCE NSLKTAQKVH TETNGLLKGV IVGRAFLEGI LTVEVMKRYA R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.202 176.300 -0.163 0.000 1.140 1 M CA 0.000 54.964 55.300 -0.560 0.000 0.988 1 M CB 0.000 32.183 32.600 -0.695 0.000 1.302 2 L N 1.890 123.085 121.223 -0.047 0.000 2.371 2 L HA 0.691 5.033 4.340 0.004 0.000 0.272 2 L C -0.729 176.155 176.870 0.024 0.000 1.124 2 L CA -0.918 53.930 54.840 0.013 0.000 0.816 2 L CB 1.535 43.626 42.059 0.052 0.000 1.129 2 L HN 0.546 nan 8.230 nan 0.000 0.448 3 V N 4.033 123.988 119.914 0.069 0.000 2.380 3 V HA 0.256 4.378 4.120 0.004 0.000 0.286 3 V C -0.239 175.923 176.094 0.113 0.000 1.015 3 V CA -0.535 61.819 62.300 0.090 0.000 0.834 3 V CB 1.790 33.698 31.823 0.140 0.000 1.009 3 V HN 0.401 nan 8.190 nan 0.000 0.428 4 V N 7.812 127.722 119.914 -0.007 0.000 2.311 4 V HA 0.361 4.483 4.120 0.004 0.000 0.275 4 V C -2.287 173.659 176.094 -0.248 0.000 1.022 4 V CA -2.026 60.230 62.300 -0.074 0.000 0.830 4 V CB 1.659 33.466 31.823 -0.027 0.000 1.012 4 V HN 0.659 nan 8.190 nan 0.000 0.452 5 P HA 0.328 nan 4.420 nan 0.000 0.271 5 P C -0.589 176.443 177.300 -0.447 0.000 1.216 5 P CA 0.136 62.715 63.100 -0.868 0.000 0.776 5 P CB 0.829 31.530 31.700 -1.664 0.000 0.881 6 A N 3.625 126.305 122.820 -0.233 0.000 2.350 6 A HA 0.763 5.085 4.320 0.004 0.000 0.324 6 A C -0.762 176.907 177.584 0.141 0.000 1.118 6 A CA -0.700 51.360 52.037 0.039 0.000 0.783 6 A CB 0.595 19.642 19.000 0.078 0.000 1.236 6 A HN 0.462 nan 8.150 nan 0.000 0.457 7 I N 2.046 122.692 120.570 0.126 0.000 2.478 7 I HA 0.279 4.451 4.170 0.004 0.000 0.287 7 I C -1.144 175.023 176.117 0.084 0.000 1.042 7 I CA -0.527 60.840 61.300 0.111 0.000 1.067 7 I CB 2.159 40.219 38.000 0.101 0.000 1.233 7 I HN 0.541 nan 8.210 nan 0.000 0.431 8 D N 7.051 127.498 120.400 0.079 0.000 2.175 8 D HA 0.601 5.244 4.640 0.004 0.000 0.248 8 D C -0.559 175.809 176.300 0.113 0.000 1.047 8 D CA -0.142 53.904 54.000 0.077 0.000 0.883 8 D CB 2.311 43.146 40.800 0.059 0.000 1.180 8 D HN 0.244 nan 8.370 nan 0.000 0.438 9 L N 1.840 123.142 121.223 0.131 0.000 2.365 9 L HA 0.563 4.905 4.340 0.004 0.000 0.273 9 L C -0.976 176.069 176.870 0.291 0.000 1.000 9 L CA -0.926 54.024 54.840 0.184 0.000 0.819 9 L CB 1.652 43.788 42.059 0.129 0.000 1.284 9 L HN 0.224 nan 8.230 nan 0.000 0.418 10 F N 3.333 123.366 119.950 0.138 0.000 2.630 10 F HA 0.413 4.942 4.527 0.003 0.000 0.325 10 F C -0.118 175.839 175.800 0.261 0.000 1.184 10 F CA -0.778 57.322 58.000 0.168 0.000 1.011 10 F CB 0.960 40.039 39.000 0.131 0.000 1.268 10 F HN 0.492 nan 8.300 nan 0.000 0.480 11 R N 3.889 124.190 120.500 -0.331 0.000 3.422 11 R HA -0.191 4.151 4.340 0.004 0.000 0.267 11 R C 0.959 177.208 176.300 -0.085 0.000 1.074 11 R CA 0.905 56.835 56.100 -0.283 0.000 0.718 11 R CB -2.113 27.961 30.300 -0.376 0.000 1.157 11 R HN 1.698 nan 8.270 nan 0.000 0.440 12 G N -0.608 108.185 108.800 -0.011 0.000 2.212 12 G HA2 -0.377 3.585 3.960 0.004 0.000 0.266 12 G HA3 -0.377 3.585 3.960 0.004 0.000 0.266 12 G C 0.109 175.059 174.900 0.084 0.000 0.978 12 G CA 1.083 46.200 45.100 0.028 0.000 0.632 12 G HN 0.420 nan 8.290 nan 0.000 0.537 13 K N 0.105 120.600 120.400 0.158 0.000 2.203 13 K HA 0.622 4.944 4.320 0.004 0.000 0.251 13 K C 0.266 177.037 176.600 0.285 0.000 0.944 13 K CA -1.016 55.410 56.287 0.231 0.000 0.829 13 K CB 2.841 35.533 32.500 0.320 0.000 1.125 13 K HN 0.011 nan 8.250 nan 0.000 0.430 14 V N 2.302 122.361 119.914 0.243 0.000 2.557 14 V HA 0.135 4.257 4.120 0.004 0.000 0.301 14 V C 0.154 176.475 176.094 0.378 0.000 1.026 14 V CA 0.515 62.955 62.300 0.233 0.000 1.137 14 V CB 0.205 32.109 31.823 0.135 0.000 0.917 14 V HN 0.929 nan 8.190 nan 0.000 0.484 15 A N 6.065 129.064 122.820 0.297 0.000 2.569 15 A HA 0.953 5.275 4.320 0.004 0.000 0.290 15 A C -0.531 177.153 177.584 0.166 0.000 1.136 15 A CA -0.945 51.207 52.037 0.193 0.000 0.710 15 A CB 1.911 20.930 19.000 0.031 0.000 1.303 15 A HN 0.725 nan 8.150 nan 0.000 0.413 16 R N 0.760 121.277 120.500 0.028 0.000 2.522 16 R HA 0.582 4.924 4.340 0.004 0.000 0.283 16 R C -1.623 174.583 176.300 -0.157 0.000 1.074 16 R CA -0.403 55.697 56.100 0.001 0.000 0.925 16 R CB 1.428 31.815 30.300 0.145 0.000 1.205 16 R HN 0.808 nan 8.270 nan 0.000 0.436 17 M N 5.555 125.052 119.600 -0.171 0.000 2.113 17 M HA 0.355 4.837 4.480 0.004 0.000 0.352 17 M C -0.169 176.049 176.300 -0.137 0.000 1.170 17 M CA -0.581 54.593 55.300 -0.210 0.000 1.053 17 M CB 1.510 33.956 32.600 -0.256 0.000 1.601 17 M HN 0.441 nan 8.290 nan 0.000 0.459 18 I N 5.693 126.187 120.570 -0.127 0.000 2.517 18 I HA -0.023 4.149 4.170 0.004 0.000 0.285 18 I C 0.629 176.696 176.117 -0.083 0.000 1.106 18 I CA -0.029 61.217 61.300 -0.089 0.000 1.402 18 I CB 0.189 38.140 38.000 -0.081 0.000 1.399 18 I HN 0.739 nan 8.210 nan 0.000 0.535 19 K N 4.569 124.928 120.400 -0.069 0.000 3.020 19 K HA -0.242 4.080 4.320 0.004 0.000 0.266 19 K C 0.905 177.461 176.600 -0.073 0.000 1.067 19 K CA 0.816 57.066 56.287 -0.063 0.000 0.780 19 K CB -2.187 30.279 32.500 -0.056 0.000 1.220 19 K HN 1.216 nan 8.250 nan 0.000 0.483 20 G N 0.419 109.166 108.800 -0.089 0.000 2.187 20 G HA2 -0.371 3.591 3.960 0.004 0.000 0.261 20 G HA3 -0.371 3.591 3.960 0.004 0.000 0.261 20 G C 0.002 174.828 174.900 -0.123 0.000 1.000 20 G CA 0.827 45.864 45.100 -0.105 0.000 0.718 20 G HN 0.438 nan 8.290 nan 0.000 0.519 21 R N 0.080 120.507 120.500 -0.123 0.000 2.229 21 R HA 0.318 4.660 4.340 0.004 0.000 0.328 21 R C 1.837 178.038 176.300 -0.164 0.000 1.009 21 R CA -0.003 56.025 56.100 -0.119 0.000 0.864 21 R CB 0.751 30.999 30.300 -0.086 0.000 1.085 21 R HN 0.526 nan 8.270 nan 0.000 0.453 22 K N 3.053 123.348 120.400 -0.176 0.000 2.211 22 K HA -0.147 4.175 4.320 0.004 0.000 0.203 22 K C 1.085 177.607 176.600 -0.130 0.000 1.050 22 K CA 1.256 57.395 56.287 -0.248 0.000 0.945 22 K CB 0.223 32.602 32.500 -0.203 0.000 0.732 22 K HN 0.551 nan 8.250 nan 0.000 0.451 23 E N 1.286 121.445 120.200 -0.067 0.000 2.347 23 E HA -0.128 4.224 4.350 0.004 0.000 0.196 23 E C -0.043 176.532 176.600 -0.042 0.000 1.008 23 E CA 0.652 57.039 56.400 -0.023 0.000 0.852 23 E CB -0.238 29.454 29.700 -0.013 0.000 0.783 23 E HN 0.304 nan 8.360 nan 0.000 0.505 24 N N 1.454 120.100 118.700 -0.091 0.000 2.806 24 N HA 0.137 4.879 4.740 0.004 0.000 0.315 24 N C -1.126 174.282 175.510 -0.170 0.000 1.738 24 N CA -0.020 52.968 53.050 -0.103 0.000 0.993 24 N CB 1.293 39.727 38.487 -0.089 0.000 1.324 24 N HN -0.041 nan 8.380 nan 0.000 0.493 25 T N 1.103 115.527 114.554 -0.217 0.000 2.767 25 T HA 0.475 4.827 4.350 0.004 0.000 0.284 25 T C 0.822 175.241 174.700 -0.467 0.000 0.973 25 T CA -0.283 61.572 62.100 -0.408 0.000 0.996 25 T CB 1.260 69.786 68.868 -0.569 0.000 0.927 25 T HN 0.093 nan 8.240 nan 0.000 0.456 26 I N 3.677 123.972 120.570 -0.458 0.000 2.331 26 I HA 0.389 4.561 4.170 0.004 0.000 0.292 26 I C -0.565 175.192 176.117 -0.599 0.000 0.998 26 I CA -0.591 60.446 61.300 -0.439 0.000 1.267 26 I CB 0.710 38.471 38.000 -0.398 0.000 1.386 26 I HN 0.482 nan 8.210 nan 0.000 0.476 27 F N 5.286 125.103 119.950 -0.222 0.000 2.443 27 F HA 0.481 5.010 4.527 0.003 0.000 0.335 27 F C -0.272 175.370 175.800 -0.264 0.000 1.104 27 F CA -0.504 57.426 58.000 -0.118 0.000 1.013 27 F CB 0.983 39.977 39.000 -0.009 0.000 1.136 27 F HN 0.223 nan 8.300 nan 0.000 0.470 28 Y N 0.031 120.443 120.300 0.187 0.000 2.420 28 Y HA 0.528 5.080 4.550 0.003 0.000 0.334 28 Y C 0.571 176.526 175.900 0.092 0.000 1.094 28 Y CA -1.142 57.012 58.100 0.091 0.000 1.126 28 Y CB 1.076 39.551 38.460 0.025 0.000 1.217 28 Y HN 0.613 nan 8.280 nan 0.000 0.462 29 E N 2.991 123.311 120.200 0.199 0.000 2.069 29 E HA 0.374 4.726 4.350 0.004 0.000 0.254 29 E C -0.957 175.706 176.600 0.105 0.000 1.088 29 E CA -0.901 55.572 56.400 0.121 0.000 1.017 29 E CB -0.654 29.089 29.700 0.071 0.000 1.226 29 E HN 0.592 nan 8.360 nan 0.000 0.458 30 K N 0.125 120.590 120.400 0.108 0.000 2.427 30 K HA 0.552 4.875 4.320 0.004 0.000 0.252 30 K C -1.153 175.482 176.600 0.058 0.000 0.931 30 K CA -1.114 55.206 56.287 0.053 0.000 0.793 30 K CB 2.179 34.681 32.500 0.004 0.000 1.211 30 K HN 0.156 nan 8.250 nan 0.000 0.426 31 D N 3.482 123.908 120.400 0.043 0.000 2.371 31 D HA 0.086 4.729 4.640 0.004 0.000 0.256 31 D C -1.301 175.027 176.300 0.047 0.000 1.193 31 D CA -2.120 51.909 54.000 0.048 0.000 0.881 31 D CB 1.110 41.935 40.800 0.041 0.000 1.143 31 D HN 0.286 nan 8.370 nan 0.000 0.473 32 P HA -0.171 nan 4.420 nan 0.000 0.216 32 P C 1.403 178.735 177.300 0.053 0.000 1.150 32 P CA 0.609 63.748 63.100 0.064 0.000 0.837 32 P CB 0.215 31.967 31.700 0.086 0.000 0.786 33 V N 0.923 120.878 119.914 0.068 0.000 2.358 33 V HA -0.201 3.922 4.120 0.004 0.000 0.246 33 V C 2.780 178.875 176.094 0.000 0.000 1.047 33 V CA 1.944 64.290 62.300 0.077 0.000 1.035 33 V CB -1.327 30.580 31.823 0.141 0.000 0.658 33 V HN 0.174 nan 8.190 nan 0.000 0.452 34 E N 0.110 120.319 120.200 0.014 0.000 2.058 34 E HA -0.280 4.072 4.350 0.004 0.000 0.194 34 E C 2.212 178.788 176.600 -0.039 0.000 0.997 34 E CA 1.666 58.061 56.400 -0.008 0.000 0.801 34 E CB -0.162 29.545 29.700 0.012 0.000 0.746 34 E HN 0.407 nan 8.360 nan 0.000 0.450 35 L N 0.680 121.891 121.223 -0.019 0.000 1.990 35 L HA -0.189 4.153 4.340 0.004 0.000 0.213 35 L C 2.374 179.214 176.870 -0.049 0.000 1.072 35 L CA 1.591 56.425 54.840 -0.010 0.000 0.755 35 L CB -0.790 41.281 42.059 0.020 0.000 0.889 35 L HN 0.070 nan 8.230 nan 0.000 0.432 36 V N -0.050 119.805 119.914 -0.098 0.000 2.332 36 V HA -0.298 3.825 4.120 0.004 0.000 0.248 36 V C 2.584 178.450 176.094 -0.381 0.000 1.055 36 V CA 2.033 64.212 62.300 -0.202 0.000 1.038 36 V CB -0.675 31.041 31.823 -0.179 0.000 0.651 36 V HN 0.520 nan 8.190 nan 0.000 0.450 37 E N -0.041 119.872 120.200 -0.478 0.000 2.070 37 E HA -0.315 4.037 4.350 0.004 0.000 0.197 37 E C 2.322 178.799 176.600 -0.204 0.000 1.004 37 E CA 1.676 57.806 56.400 -0.449 0.000 0.805 37 E CB -0.224 29.331 29.700 -0.242 0.000 0.744 37 E HN 0.539 nan 8.360 nan 0.000 0.451 38 K N 1.100 121.432 120.400 -0.114 0.000 2.026 38 K HA -0.146 4.176 4.320 0.004 0.000 0.208 38 K C 2.300 178.896 176.600 -0.006 0.000 1.048 38 K CA 0.872 57.137 56.287 -0.037 0.000 0.929 38 K CB -0.106 32.392 32.500 -0.003 0.000 0.713 38 K HN 0.089 nan 8.250 nan 0.000 0.439 39 L N 0.824 122.033 121.223 -0.023 0.000 2.042 39 L HA -0.206 4.136 4.340 0.004 0.000 0.210 39 L C 2.493 179.419 176.870 0.093 0.000 1.076 39 L CA 1.165 56.032 54.840 0.045 0.000 0.749 39 L CB -0.383 41.589 42.059 -0.146 0.000 0.893 39 L HN 0.226 nan 8.230 nan 0.000 0.432 40 I N -0.257 120.262 120.570 -0.085 0.000 2.252 40 I HA -0.271 3.902 4.170 0.004 0.000 0.245 40 I C 2.411 178.458 176.117 -0.117 0.000 1.102 40 I CA 1.245 62.437 61.300 -0.179 0.000 1.385 40 I CB -0.218 37.609 38.000 -0.288 0.000 1.064 40 I HN 0.226 nan 8.210 nan 0.000 0.414 41 E N 0.527 120.687 120.200 -0.067 0.000 2.118 41 E HA -0.226 4.126 4.350 0.004 0.000 0.195 41 E C 1.799 178.384 176.600 -0.025 0.000 0.992 41 E CA 1.055 57.434 56.400 -0.035 0.000 0.804 41 E CB -0.010 29.680 29.700 -0.016 0.000 0.741 41 E HN 0.395 nan 8.360 nan 0.000 0.458 42 E N -0.752 119.459 120.200 0.018 0.000 2.516 42 E HA -0.036 4.316 4.350 0.004 0.000 0.199 42 E C 1.139 177.663 176.600 -0.126 0.000 1.069 42 E CA 0.788 57.198 56.400 0.017 0.000 0.876 42 E CB 0.517 30.326 29.700 0.181 0.000 0.843 42 E HN 0.411 nan 8.360 nan 0.000 0.530 43 G N 1.053 109.772 108.800 -0.135 0.000 2.141 43 G HA2 -0.252 3.710 3.960 0.004 0.000 0.231 43 G HA3 -0.252 3.710 3.960 0.004 0.000 0.231 43 G C -0.073 174.641 174.900 -0.311 0.000 0.984 43 G CA -0.325 44.638 45.100 -0.228 0.000 0.660 43 G HN 0.165 nan 8.290 nan 0.000 0.525 44 F N 1.342 121.205 119.950 -0.145 0.000 2.456 44 F HA 0.483 5.013 4.527 0.004 0.000 0.358 44 F C 1.803 177.499 175.800 -0.173 0.000 1.095 44 F CA 0.892 58.812 58.000 -0.133 0.000 1.216 44 F CB 1.590 40.508 39.000 -0.136 0.000 1.125 44 F HN 0.104 nan 8.300 nan 0.000 0.549 45 T N 0.054 114.674 114.554 0.110 0.000 3.040 45 T HA 0.374 4.726 4.350 0.004 0.000 0.266 45 T C -0.348 174.552 174.700 0.334 0.000 1.005 45 T CA -0.120 62.097 62.100 0.195 0.000 0.906 45 T CB 0.038 69.026 68.868 0.201 0.000 1.082 45 T HN 0.296 nan 8.240 nan 0.000 0.531 46 L N 1.111 122.475 121.223 0.234 0.000 2.516 46 L HA 0.704 5.046 4.340 0.004 0.000 0.267 46 L C -1.969 174.975 176.870 0.123 0.000 0.957 46 L CA -1.148 53.808 54.840 0.194 0.000 0.860 46 L CB 1.867 44.018 42.059 0.154 0.000 1.265 46 L HN 0.218 nan 8.230 nan 0.000 0.403 47 I N 3.430 124.066 120.570 0.110 0.000 2.582 47 I HA 0.359 4.532 4.170 0.004 0.000 0.292 47 I C -1.153 175.019 176.117 0.091 0.000 1.066 47 I CA -0.806 60.511 61.300 0.028 0.000 1.053 47 I CB 2.156 40.155 38.000 -0.001 0.000 1.241 47 I HN 0.646 nan 8.210 nan 0.000 0.421 48 H N 5.389 124.433 119.070 -0.043 0.000 2.556 48 H HA 0.658 5.216 4.556 0.003 0.000 0.310 48 H C -1.525 173.797 175.328 -0.011 0.000 1.057 48 H CA -0.392 55.644 56.048 -0.019 0.000 1.264 48 H CB 1.096 30.832 29.762 -0.043 0.000 1.404 48 H HN 0.285 nan 8.280 nan 0.000 0.462 49 V N 6.665 126.458 119.914 -0.203 0.000 2.487 49 V HA 0.315 4.437 4.120 0.004 0.000 0.298 49 V C -0.657 175.300 176.094 -0.230 0.000 1.028 49 V CA -0.833 61.390 62.300 -0.128 0.000 0.860 49 V CB 1.638 33.439 31.823 -0.036 0.000 0.991 49 V HN 0.577 nan 8.190 nan 0.000 0.427 50 V N 3.282 123.115 119.914 -0.135 0.000 2.448 50 V HA 0.384 4.506 4.120 0.004 0.000 0.295 50 V C -0.372 175.708 176.094 -0.023 0.000 1.025 50 V CA -0.569 61.663 62.300 -0.113 0.000 0.859 50 V CB 2.001 33.784 31.823 -0.068 0.000 0.988 50 V HN 0.906 nan 8.190 nan 0.000 0.431 51 D N 4.431 124.820 120.400 -0.019 0.000 2.422 51 D HA 0.230 4.873 4.640 0.004 0.000 0.227 51 D C 0.965 177.304 176.300 0.065 0.000 1.190 51 D CA 0.012 54.035 54.000 0.039 0.000 0.905 51 D CB 0.966 41.788 40.800 0.036 0.000 1.034 51 D HN 0.461 nan 8.370 nan 0.000 0.507 52 L N 2.185 123.483 121.223 0.125 0.000 2.156 52 L HA -0.112 4.230 4.340 0.004 0.000 0.208 52 L C 2.297 179.330 176.870 0.272 0.000 1.095 52 L CA 0.370 55.297 54.840 0.147 0.000 0.770 52 L CB -0.310 41.808 42.059 0.099 0.000 0.914 52 L HN 0.273 nan 8.230 nan 0.000 0.439 53 S N 0.412 116.327 115.700 0.358 0.000 2.359 53 S HA -0.214 4.258 4.470 0.004 0.000 0.224 53 S C 1.771 176.455 174.600 0.139 0.000 1.035 53 S CA 1.949 60.307 58.200 0.264 0.000 1.018 53 S CB -0.381 62.853 63.200 0.057 0.000 0.876 53 S HN 0.449 nan 8.310 nan 0.000 0.448 54 N N 1.497 120.246 118.700 0.082 0.000 2.216 54 N HA 0.028 4.770 4.740 0.004 0.000 0.183 54 N C 1.636 177.126 175.510 -0.034 0.000 1.017 54 N CA 1.294 54.347 53.050 0.005 0.000 0.861 54 N CB -0.468 38.001 38.487 -0.031 0.000 0.986 54 N HN 0.318 nan 8.380 nan 0.000 0.428 55 A N 0.326 123.139 122.820 -0.011 0.000 1.858 55 A HA -0.061 4.261 4.320 0.004 0.000 0.216 55 A C 2.232 179.811 177.584 -0.008 0.000 1.190 55 A CA 1.390 53.411 52.037 -0.027 0.000 0.617 55 A CB -0.679 18.311 19.000 -0.018 0.000 0.827 55 A HN 0.366 nan 8.150 nan 0.000 0.443 56 I N -1.302 119.286 120.570 0.030 0.000 2.585 56 I HA -0.067 4.106 4.170 0.004 0.000 0.254 56 I C 1.753 177.899 176.117 0.048 0.000 1.129 56 I CA 1.172 62.490 61.300 0.031 0.000 1.455 56 I CB -0.043 37.974 38.000 0.030 0.000 1.111 56 I HN 0.351 nan 8.210 nan 0.000 0.433 57 E N -0.424 119.822 120.200 0.076 0.000 2.601 57 E HA 0.160 4.512 4.350 0.004 0.000 0.219 57 E C -0.124 176.497 176.600 0.035 0.000 0.964 57 E CA -0.096 56.343 56.400 0.065 0.000 1.050 57 E CB 0.474 30.236 29.700 0.102 0.000 1.068 57 E HN 0.204 nan 8.360 nan 0.000 0.496 58 N N 1.397 120.105 118.700 0.013 0.000 2.741 58 N HA -0.161 4.581 4.740 0.004 0.000 0.251 58 N C -0.365 175.159 175.510 0.023 0.000 1.112 58 N CA 1.083 54.129 53.050 -0.006 0.000 0.750 58 N CB -1.151 37.333 38.487 -0.006 0.000 1.119 58 N HN 0.154 nan 8.380 nan 0.000 0.561 59 S N -0.681 115.041 115.700 0.037 0.000 2.548 59 S HA 0.447 4.920 4.470 0.004 0.000 0.277 59 S C 1.385 176.018 174.600 0.055 0.000 1.315 59 S CA 0.289 58.511 58.200 0.037 0.000 1.050 59 S CB 1.179 64.391 63.200 0.021 0.000 0.918 59 S HN 0.331 nan 8.310 nan 0.000 0.497 60 G N 2.940 111.775 108.800 0.058 0.000 3.233 60 G HA2 0.073 4.035 3.960 0.004 0.000 0.227 60 G HA3 0.073 4.035 3.960 0.004 0.000 0.227 60 G C 0.846 175.771 174.900 0.042 0.000 1.175 60 G CA -0.006 45.140 45.100 0.077 0.000 0.781 60 G HN 0.865 nan 8.290 nan 0.000 0.542 61 E N 0.824 121.032 120.200 0.013 0.000 2.267 61 E HA -0.121 4.231 4.350 0.004 0.000 0.197 61 E C 1.419 178.017 176.600 -0.004 0.000 0.998 61 E CA 0.864 57.254 56.400 -0.017 0.000 0.830 61 E CB 0.070 29.727 29.700 -0.072 0.000 0.751 61 E HN 0.271 nan 8.360 nan 0.000 0.491 62 N N 0.219 118.933 118.700 0.024 0.000 2.270 62 N HA -0.015 4.727 4.740 0.004 0.000 0.198 62 N C 1.128 176.668 175.510 0.050 0.000 1.117 62 N CA 0.004 53.078 53.050 0.040 0.000 0.845 62 N CB 0.346 38.869 38.487 0.060 0.000 0.980 62 N HN 0.197 nan 8.380 nan 0.000 0.486 63 L N 1.903 123.155 121.223 0.047 0.000 2.083 63 L HA 0.041 4.383 4.340 0.004 0.000 0.209 63 L C -0.905 175.993 176.870 0.047 0.000 1.083 63 L CA 1.868 56.735 54.840 0.045 0.000 0.752 63 L CB -1.011 41.067 42.059 0.032 0.000 0.899 63 L HN -0.013 nan 8.230 nan 0.000 0.433 64 P HA -0.135 nan 4.420 nan 0.000 0.215 64 P C 2.082 179.417 177.300 0.058 0.000 1.153 64 P CA 1.281 64.404 63.100 0.040 0.000 0.853 64 P CB 0.030 31.746 31.700 0.026 0.000 0.788 65 V N -0.504 119.448 119.914 0.064 0.000 2.343 65 V HA -0.221 3.902 4.120 0.004 0.000 0.247 65 V C 2.404 178.570 176.094 0.120 0.000 1.051 65 V CA 1.620 63.972 62.300 0.087 0.000 1.036 65 V CB -1.196 30.676 31.823 0.082 0.000 0.654 65 V HN 0.081 nan 8.190 nan 0.000 0.451 66 L N -0.494 120.798 121.223 0.116 0.000 2.083 66 L HA -0.188 4.154 4.340 0.004 0.000 0.209 66 L C 2.519 179.535 176.870 0.243 0.000 1.083 66 L CA 1.588 56.532 54.840 0.175 0.000 0.752 66 L CB -0.639 41.472 42.059 0.087 0.000 0.899 66 L HN 0.394 nan 8.230 nan 0.000 0.433 67 E N 0.311 120.598 120.200 0.146 0.000 2.077 67 E HA -0.207 4.145 4.350 0.004 0.000 0.193 67 E C 2.189 178.837 176.600 0.080 0.000 0.989 67 E CA 1.081 57.541 56.400 0.100 0.000 0.800 67 E CB 0.062 29.794 29.700 0.055 0.000 0.746 67 E HN 0.419 nan 8.360 nan 0.000 0.452 68 K N 0.456 120.914 120.400 0.096 0.000 2.097 68 K HA -0.073 4.249 4.320 0.004 0.000 0.205 68 K C 2.094 178.789 176.600 0.158 0.000 1.050 68 K CA 0.795 57.142 56.287 0.101 0.000 0.938 68 K CB -0.050 32.516 32.500 0.110 0.000 0.718 68 K HN 0.134 nan 8.250 nan 0.000 0.442 69 L N 1.437 122.794 121.223 0.223 0.000 2.376 69 L HA -0.110 4.232 4.340 0.004 0.000 0.219 69 L C 2.413 179.432 176.870 0.249 0.000 1.133 69 L CA 0.752 55.797 54.840 0.341 0.000 0.816 69 L CB -0.470 41.795 42.059 0.343 0.000 0.933 69 L HN 0.257 nan 8.230 nan 0.000 0.449 70 S N -0.969 114.771 115.700 0.066 0.000 2.442 70 S HA -0.245 4.227 4.470 0.004 0.000 0.236 70 S C 1.726 176.140 174.600 -0.309 0.000 1.007 70 S CA 1.060 59.100 58.200 -0.267 0.000 0.965 70 S CB -0.291 62.768 63.200 -0.236 0.000 0.773 70 S HN 0.488 nan 8.310 nan 0.000 0.504 71 E N 0.415 120.419 120.200 -0.327 0.000 2.171 71 E HA -0.170 4.182 4.350 0.004 0.000 0.197 71 E C 0.187 176.383 176.600 -0.673 0.000 0.997 71 E CA 1.243 57.287 56.400 -0.594 0.000 0.810 71 E CB -0.124 29.020 29.700 -0.926 0.000 0.738 71 E HN 0.783 nan 8.360 nan 0.000 0.467 72 F N -1.287 118.660 119.950 -0.006 0.000 2.668 72 F HA 0.393 4.922 4.527 0.003 0.000 0.301 72 F C 1.509 177.316 175.800 0.011 0.000 1.106 72 F CA 0.093 58.146 58.000 0.089 0.000 1.289 72 F CB 0.214 39.315 39.000 0.168 0.000 1.006 72 F HN -0.026 nan 8.300 nan 0.000 0.535 73 A N 0.231 122.987 122.820 -0.107 0.000 2.032 73 A HA -0.260 4.062 4.320 0.004 0.000 0.221 73 A C 2.187 179.694 177.584 -0.128 0.000 1.165 73 A CA 2.015 53.871 52.037 -0.301 0.000 0.645 73 A CB -0.477 18.001 19.000 -0.871 0.000 0.807 73 A HN 0.333 nan 8.150 nan 0.000 0.453 74 E N -0.894 119.179 120.200 -0.212 0.000 2.209 74 E HA -0.182 4.170 4.350 0.004 0.000 0.196 74 E C 0.608 176.992 176.600 -0.359 0.000 0.993 74 E CA 1.351 57.539 56.400 -0.352 0.000 0.819 74 E CB -0.357 28.989 29.700 -0.590 0.000 0.745 74 E HN 0.754 nan 8.360 nan 0.000 0.477 75 Y N -0.880 119.485 120.300 0.109 0.000 2.607 75 Y HA 0.397 4.949 4.550 0.004 0.000 0.266 75 Y C -0.046 175.928 175.900 0.124 0.000 1.178 75 Y CA -0.296 57.874 58.100 0.116 0.000 1.226 75 Y CB 0.380 38.916 38.460 0.126 0.000 1.144 75 Y HN -0.104 nan 8.280 nan 0.000 0.528 76 I N 1.527 122.241 120.570 0.239 0.000 2.509 76 I HA 0.261 4.433 4.170 0.004 0.000 0.293 76 I C -0.750 175.484 176.117 0.194 0.000 1.020 76 I CA -1.097 60.345 61.300 0.237 0.000 1.088 76 I CB 2.047 40.256 38.000 0.350 0.000 1.267 76 I HN 0.040 nan 8.210 nan 0.000 0.430 77 Q N 5.893 125.769 119.800 0.128 0.000 2.290 77 Q HA 0.626 4.968 4.340 0.004 0.000 0.259 77 Q C -1.158 174.813 176.000 -0.047 0.000 0.941 77 Q CA -0.722 55.126 55.803 0.075 0.000 0.912 77 Q CB 2.728 31.522 28.738 0.092 0.000 1.244 77 Q HN 0.510 nan 8.270 nan 0.000 0.441 78 I N 1.988 122.515 120.570 -0.072 0.000 2.412 78 I HA 0.730 4.902 4.170 0.004 0.000 0.296 78 I C -0.500 175.516 176.117 -0.169 0.000 0.987 78 I CA -0.233 60.947 61.300 -0.199 0.000 1.180 78 I CB 1.708 39.466 38.000 -0.404 0.000 1.340 78 I HN 0.828 nan 8.210 nan 0.000 0.455 79 G N 3.684 112.363 108.800 -0.202 0.000 2.733 79 G HA2 0.697 4.659 3.960 0.004 0.000 0.288 79 G HA3 0.697 4.659 3.960 0.004 0.000 0.288 79 G C -0.695 174.144 174.900 -0.102 0.000 1.373 79 G CA -0.600 44.419 45.100 -0.135 0.000 0.895 79 G HN 1.298 nan 8.290 nan 0.000 0.479 80 G N -1.660 107.095 108.800 -0.076 0.000 2.949 80 G HA2 0.490 4.453 3.960 0.004 0.000 0.658 80 G HA3 0.490 4.453 3.960 0.004 0.000 0.658 80 G C 0.864 175.695 174.900 -0.114 0.000 1.194 80 G CA 0.712 45.771 45.100 -0.068 0.000 1.204 80 G HN 2.536 nan 8.290 nan 0.000 0.524 81 G N 0.330 109.052 108.800 -0.130 0.000 2.198 81 G HA2 -0.212 3.750 3.960 0.004 0.000 0.260 81 G HA3 -0.212 3.750 3.960 0.004 0.000 0.260 81 G C 0.564 175.250 174.900 -0.356 0.000 1.025 81 G CA 0.444 45.415 45.100 -0.216 0.000 0.769 81 G HN 1.669 nan 8.290 nan 0.000 0.507 82 I N 0.302 120.750 120.570 -0.203 0.000 2.349 82 I HA 0.221 4.393 4.170 0.004 0.000 0.302 82 I C 1.576 177.657 176.117 -0.059 0.000 1.180 82 I CA 0.096 61.329 61.300 -0.113 0.000 1.405 82 I CB 0.245 38.276 38.000 0.052 0.000 1.474 82 I HN 0.124 nan 8.210 nan 0.000 0.632 83 R N 2.779 123.222 120.500 -0.095 0.000 2.476 83 R HA 0.171 4.513 4.340 0.004 0.000 0.276 83 R C 0.064 176.372 176.300 0.014 0.000 0.941 83 R CA -0.014 56.066 56.100 -0.034 0.000 1.088 83 R CB 0.687 30.951 30.300 -0.059 0.000 1.216 83 R HN 0.660 nan 8.270 nan 0.000 0.533 84 S N -1.291 114.441 115.700 0.053 0.000 2.556 84 S HA 0.243 4.716 4.470 0.004 0.000 0.271 84 S C 0.576 175.240 174.600 0.107 0.000 1.135 84 S CA -0.912 57.337 58.200 0.081 0.000 0.858 84 S CB 1.578 64.835 63.200 0.095 0.000 1.114 84 S HN -0.128 nan 8.310 nan 0.000 0.468 85 L N 1.481 122.752 121.223 0.079 0.000 2.083 85 L HA -0.074 4.268 4.340 0.004 0.000 0.209 85 L C 1.918 178.835 176.870 0.078 0.000 1.083 85 L CA 1.862 56.746 54.840 0.072 0.000 0.752 85 L CB -1.412 40.678 42.059 0.051 0.000 0.899 85 L HN 0.819 nan 8.230 nan 0.000 0.433 86 D N -1.178 119.271 120.400 0.082 0.000 2.104 86 D HA -0.273 4.369 4.640 0.004 0.000 0.194 86 D C 2.022 178.370 176.300 0.079 0.000 0.994 86 D CA 1.343 55.385 54.000 0.070 0.000 0.830 86 D CB -0.135 40.706 40.800 0.069 0.000 0.959 86 D HN 0.309 nan 8.370 nan 0.000 0.452 87 Y N 1.750 122.061 120.300 0.018 0.000 2.145 87 Y HA -0.207 4.345 4.550 0.004 0.000 0.286 87 Y C 2.479 178.390 175.900 0.017 0.000 1.145 87 Y CA 1.759 59.868 58.100 0.016 0.000 1.148 87 Y CB -0.298 38.168 38.460 0.011 0.000 0.981 87 Y HN -0.062 nan 8.280 nan 0.000 0.507 88 A N -0.276 122.655 122.820 0.184 0.000 1.940 88 A HA -0.257 4.065 4.320 0.004 0.000 0.219 88 A C 2.136 179.747 177.584 0.044 0.000 1.176 88 A CA 1.980 54.085 52.037 0.113 0.000 0.631 88 A CB -0.796 18.268 19.000 0.107 0.000 0.814 88 A HN 0.625 nan 8.150 nan 0.000 0.446 89 E N -0.341 119.876 120.200 0.027 0.000 2.072 89 E HA -0.196 4.156 4.350 0.004 0.000 0.191 89 E C 2.099 178.686 176.600 -0.023 0.000 0.985 89 E CA 1.290 57.696 56.400 0.009 0.000 0.801 89 E CB -0.105 29.602 29.700 0.011 0.000 0.750 89 E HN 0.606 nan 8.360 nan 0.000 0.452 90 K N 0.552 120.906 120.400 -0.077 0.000 2.020 90 K HA -0.203 4.119 4.320 0.004 0.000 0.212 90 K C 2.161 178.702 176.600 -0.097 0.000 1.050 90 K CA 1.457 57.665 56.287 -0.133 0.000 0.929 90 K CB -0.203 32.126 32.500 -0.285 0.000 0.714 90 K HN 0.185 nan 8.250 nan 0.000 0.443 91 L N 0.388 121.548 121.223 -0.106 0.000 2.046 91 L HA -0.164 4.178 4.340 0.004 0.000 0.208 91 L C 2.782 179.753 176.870 0.168 0.000 1.077 91 L CA 1.120 55.985 54.840 0.042 0.000 0.747 91 L CB -0.403 41.656 42.059 -0.001 0.000 0.896 91 L HN 0.199 nan 8.230 nan 0.000 0.432 92 R N 0.909 121.462 120.500 0.088 0.000 2.096 92 R HA -0.161 4.181 4.340 0.004 0.000 0.235 92 R C 2.121 178.437 176.300 0.027 0.000 1.127 92 R CA 1.557 57.700 56.100 0.072 0.000 0.968 92 R CB -0.284 30.044 30.300 0.046 0.000 0.861 92 R HN 0.146 nan 8.270 nan 0.000 0.440 93 K N -0.157 120.250 120.400 0.011 0.000 2.211 93 K HA -0.063 4.259 4.320 0.004 0.000 0.204 93 K C 1.677 178.262 176.600 -0.026 0.000 1.047 93 K CA 1.306 57.586 56.287 -0.012 0.000 0.935 93 K CB -0.082 32.408 32.500 -0.017 0.000 0.728 93 K HN 0.240 nan 8.250 nan 0.000 0.452 94 L N -1.168 120.051 121.223 -0.006 0.000 2.395 94 L HA 0.018 4.360 4.340 0.004 0.000 0.218 94 L C 1.304 178.060 176.870 -0.189 0.000 1.130 94 L CA 0.766 55.574 54.840 -0.053 0.000 0.826 94 L CB 0.065 42.158 42.059 0.057 0.000 0.941 94 L HN 0.472 nan 8.230 nan 0.000 0.451 95 G N -1.659 107.050 108.800 -0.151 0.000 2.192 95 G HA2 -0.255 3.708 3.960 0.004 0.000 0.193 95 G HA3 -0.255 3.708 3.960 0.004 0.000 0.193 95 G C -0.177 174.588 174.900 -0.226 0.000 0.999 95 G CA -0.692 44.281 45.100 -0.211 0.000 0.659 95 G HN 0.185 nan 8.290 nan 0.000 0.503 96 Y N 1.764 122.054 120.300 -0.018 0.000 2.613 96 Y HA 0.477 5.029 4.550 0.004 0.000 0.354 96 Y C 1.866 177.765 175.900 -0.001 0.000 1.063 96 Y CA -0.178 57.920 58.100 -0.004 0.000 1.384 96 Y CB 0.482 38.946 38.460 0.006 0.000 1.199 96 Y HN 0.142 nan 8.280 nan 0.000 0.517 97 R N 1.414 121.982 120.500 0.113 0.000 2.223 97 R HA 0.098 4.440 4.340 0.004 0.000 0.198 97 R C 0.590 176.939 176.300 0.082 0.000 0.984 97 R CA 0.076 56.218 56.100 0.070 0.000 1.018 97 R CB 0.435 30.749 30.300 0.023 0.000 0.945 97 R HN 0.375 nan 8.270 nan 0.000 0.479 98 R N 1.801 122.364 120.500 0.105 0.000 2.288 98 R HA 0.173 4.515 4.340 0.004 0.000 0.326 98 R C -1.078 175.276 176.300 0.089 0.000 0.959 98 R CA -0.126 56.029 56.100 0.092 0.000 0.834 98 R CB 0.838 31.192 30.300 0.089 0.000 1.157 98 R HN 0.009 nan 8.270 nan 0.000 0.470 99 Q N 4.702 124.545 119.800 0.072 0.000 2.347 99 Q HA 0.377 4.719 4.340 0.004 0.000 0.271 99 Q C -0.850 175.176 176.000 0.044 0.000 1.064 99 Q CA -0.857 54.976 55.803 0.049 0.000 0.800 99 Q CB 2.994 31.769 28.738 0.061 0.000 1.304 99 Q HN 0.570 nan 8.270 nan 0.000 0.438 100 I N 2.725 123.302 120.570 0.013 0.000 2.331 100 I HA 0.346 4.518 4.170 0.004 0.000 0.292 100 I C -0.097 176.021 176.117 0.001 0.000 0.998 100 I CA -0.818 60.489 61.300 0.011 0.000 1.267 100 I CB 1.106 39.101 38.000 -0.008 0.000 1.386 100 I HN 0.312 nan 8.210 nan 0.000 0.476 101 V N 1.983 121.910 119.914 0.021 0.000 2.914 101 V HA 0.744 4.866 4.120 0.004 0.000 0.314 101 V C -0.227 175.871 176.094 0.006 0.000 1.084 101 V CA -0.251 62.069 62.300 0.033 0.000 0.963 101 V CB 1.691 33.563 31.823 0.082 0.000 1.025 101 V HN 0.776 nan 8.190 nan 0.000 0.432 102 S N 1.152 116.851 115.700 -0.001 0.000 4.163 102 S HA 0.086 4.558 4.470 0.004 0.000 0.164 102 S C 1.869 176.493 174.600 0.040 0.000 0.896 102 S CA 0.973 59.132 58.200 -0.067 0.000 1.125 102 S CB 0.002 63.100 63.200 -0.170 0.000 1.698 102 S HN 1.602 nan 8.310 nan 0.000 0.817 103 S N 2.024 117.739 115.700 0.025 0.000 2.383 103 S HA -0.130 4.342 4.470 0.004 0.000 0.229 103 S C 1.869 176.501 174.600 0.053 0.000 1.030 103 S CA 1.847 60.090 58.200 0.071 0.000 1.002 103 S CB -0.755 62.590 63.200 0.241 0.000 0.829 103 S HN 0.470 nan 8.310 nan 0.000 0.467 104 K N 1.644 122.074 120.400 0.050 0.000 2.044 104 K HA -0.029 4.293 4.320 0.004 0.000 0.210 104 K C 1.878 178.482 176.600 0.006 0.000 1.049 104 K CA 1.931 58.240 56.287 0.036 0.000 0.927 104 K CB -1.188 31.333 32.500 0.035 0.000 0.713 104 K HN 0.337 nan 8.250 nan 0.000 0.443 105 V N 0.455 120.380 119.914 0.018 0.000 2.548 105 V HA -0.158 3.964 4.120 0.004 0.000 0.249 105 V C 2.009 177.997 176.094 -0.178 0.000 1.055 105 V CA 1.123 63.384 62.300 -0.066 0.000 1.065 105 V CB -0.366 31.458 31.823 0.002 0.000 0.681 105 V HN 0.196 nan 8.190 nan 0.000 0.462 106 L N -0.382 120.743 121.223 -0.163 0.000 2.240 106 L HA -0.028 4.314 4.340 0.004 0.000 0.211 106 L C 2.261 179.087 176.870 -0.073 0.000 1.106 106 L CA 1.580 56.265 54.840 -0.257 0.000 0.793 106 L CB -0.839 40.786 42.059 -0.723 0.000 0.927 106 L HN 0.384 nan 8.230 nan 0.000 0.446 107 E N -1.408 118.795 120.200 0.005 0.000 2.190 107 E HA -0.055 4.297 4.350 0.004 0.000 0.191 107 E C 0.041 176.638 176.600 -0.005 0.000 0.978 107 E CA 0.526 56.967 56.400 0.068 0.000 0.839 107 E CB 0.424 30.191 29.700 0.111 0.000 0.787 107 E HN 0.154 nan 8.360 nan 0.000 0.473 108 D N -0.573 119.791 120.400 -0.061 0.000 2.472 108 D HA 0.081 4.723 4.640 0.004 0.000 0.248 108 D C -2.169 174.025 176.300 -0.176 0.000 1.271 108 D CA -1.924 52.024 54.000 -0.087 0.000 0.888 108 D CB 1.017 41.800 40.800 -0.030 0.000 1.337 108 D HN -0.189 nan 8.370 nan 0.000 0.526 109 P HA -0.106 nan 4.420 nan 0.000 0.226 109 P C 1.213 178.241 177.300 -0.454 0.000 1.153 109 P CA 0.605 63.344 63.100 -0.602 0.000 0.777 109 P CB 0.091 31.042 31.700 -1.249 0.000 0.794 110 S N -0.110 115.451 115.700 -0.231 0.000 2.547 110 S HA -0.084 4.389 4.470 0.004 0.000 0.235 110 S C 1.933 176.537 174.600 0.008 0.000 0.980 110 S CA 1.049 59.258 58.200 0.014 0.000 0.941 110 S CB -1.400 61.838 63.200 0.063 0.000 0.763 110 S HN 0.292 nan 8.310 nan 0.000 0.532 111 S N 2.148 117.828 115.700 -0.033 0.000 2.423 111 S HA 0.047 4.519 4.470 0.004 0.000 0.231 111 S C 1.747 176.357 174.600 0.017 0.000 1.014 111 S CA 0.708 58.908 58.200 -0.001 0.000 0.965 111 S CB -0.883 62.315 63.200 -0.004 0.000 0.785 111 S HN 0.534 nan 8.310 nan 0.000 0.495 112 L N 1.039 122.267 121.223 0.008 0.000 1.990 112 L HA -0.172 4.170 4.340 0.004 0.000 0.213 112 L C 2.871 179.771 176.870 0.050 0.000 1.072 112 L CA 2.006 56.867 54.840 0.035 0.000 0.755 112 L CB -0.530 41.552 42.059 0.038 0.000 0.889 112 L HN 0.337 nan 8.230 nan 0.000 0.432 113 K N -0.134 120.302 120.400 0.060 0.000 2.057 113 K HA -0.116 4.206 4.320 0.004 0.000 0.206 113 K C 2.160 178.786 176.600 0.044 0.000 1.050 113 K CA 1.590 57.910 56.287 0.055 0.000 0.935 113 K CB -0.078 32.461 32.500 0.065 0.000 0.715 113 K HN 0.068 nan 8.250 nan 0.000 0.439 114 S N 0.714 116.439 115.700 0.041 0.000 2.382 114 S HA -0.085 4.387 4.470 0.004 0.000 0.228 114 S C 1.736 176.358 174.600 0.037 0.000 1.027 114 S CA 1.273 59.494 58.200 0.036 0.000 0.991 114 S CB -0.286 62.934 63.200 0.033 0.000 0.823 114 S HN 0.243 nan 8.310 nan 0.000 0.469 115 L N 0.968 122.215 121.223 0.041 0.000 2.017 115 L HA -0.096 4.246 4.340 0.004 0.000 0.208 115 L C 2.696 179.591 176.870 0.041 0.000 1.073 115 L CA 1.257 56.123 54.840 0.045 0.000 0.745 115 L CB -0.457 41.633 42.059 0.051 0.000 0.894 115 L HN 0.226 nan 8.230 nan 0.000 0.432 116 R N 0.117 120.641 120.500 0.041 0.000 2.105 116 R HA -0.183 4.159 4.340 0.004 0.000 0.239 116 R C 2.032 178.350 176.300 0.030 0.000 1.135 116 R CA 1.353 57.474 56.100 0.036 0.000 0.967 116 R CB -0.327 29.995 30.300 0.036 0.000 0.861 116 R HN 0.473 nan 8.270 nan 0.000 0.442 117 E N 0.752 120.970 120.200 0.029 0.000 2.268 117 E HA -0.119 4.233 4.350 0.004 0.000 0.195 117 E C 1.447 178.060 176.600 0.022 0.000 0.995 117 E CA 0.819 57.234 56.400 0.024 0.000 0.836 117 E CB 0.025 29.739 29.700 0.024 0.000 0.763 117 E HN 0.497 nan 8.360 nan 0.000 0.491 118 I N -2.204 118.382 120.570 0.026 0.000 3.884 118 I HA 0.241 4.414 4.170 0.004 0.000 0.330 118 I C -0.218 175.913 176.117 0.023 0.000 1.451 118 I CA -0.243 61.071 61.300 0.023 0.000 1.165 118 I CB 0.297 38.312 38.000 0.026 0.000 1.097 118 I HN -0.191 nan 8.210 nan 0.000 0.404 119 D N 0.953 121.367 120.400 0.023 0.000 2.746 119 D HA -0.155 4.487 4.640 0.004 0.000 0.236 119 D C -0.720 175.597 176.300 0.029 0.000 1.129 119 D CA 0.534 54.547 54.000 0.022 0.000 0.691 119 D CB -0.947 39.861 40.800 0.013 0.000 1.077 119 D HN 0.254 nan 8.370 nan 0.000 0.432 120 V N 1.062 120.999 119.914 0.038 0.000 2.459 120 V HA 0.336 4.458 4.120 0.004 0.000 0.295 120 V C 0.516 176.640 176.094 0.050 0.000 1.029 120 V CA -0.676 61.653 62.300 0.049 0.000 0.874 120 V CB 1.818 33.675 31.823 0.057 0.000 0.985 120 V HN 0.240 nan 8.190 nan 0.000 0.438 121 E N 7.479 127.712 120.200 0.054 0.000 2.044 121 E HA 0.323 4.675 4.350 0.004 0.000 0.282 121 E C -2.510 174.130 176.600 0.067 0.000 1.031 121 E CA -1.805 54.628 56.400 0.057 0.000 0.824 121 E CB 1.312 31.045 29.700 0.054 0.000 1.076 121 E HN 0.418 nan 8.360 nan 0.000 0.395 122 P HA 0.119 nan 4.420 nan 0.000 0.292 122 P C -0.916 176.444 177.300 0.099 0.000 1.287 122 P CA -0.453 62.696 63.100 0.082 0.000 0.800 122 P CB 1.452 33.199 31.700 0.079 0.000 0.945 123 V N 5.073 125.051 119.914 0.106 0.000 2.378 123 V HA 0.266 4.388 4.120 0.004 0.000 0.288 123 V C -0.123 176.058 176.094 0.146 0.000 1.016 123 V CA -0.686 61.687 62.300 0.120 0.000 0.840 123 V CB 0.921 32.803 31.823 0.097 0.000 0.994 123 V HN 0.441 nan 8.190 nan 0.000 0.431 124 F N 4.141 124.107 119.950 0.026 0.000 2.467 124 F HA 0.401 4.930 4.527 0.003 0.000 0.362 124 F C 0.859 176.673 175.800 0.023 0.000 1.090 124 F CA 0.166 58.172 58.000 0.009 0.000 1.202 124 F CB 1.323 40.318 39.000 -0.008 0.000 1.113 124 F HN 0.457 nan 8.300 nan 0.000 0.541 125 S N 7.889 123.119 115.700 -0.783 0.000 2.473 125 S HA 0.351 4.823 4.470 0.004 0.000 0.312 125 S C -0.729 173.277 174.600 -0.991 0.000 1.087 125 S CA -0.777 57.051 58.200 -0.620 0.000 1.077 125 S CB -0.480 62.526 63.200 -0.323 0.000 1.065 125 S HN 0.660 nan 8.310 nan 0.000 0.510 126 L N 7.095 127.961 121.223 -0.596 0.000 2.290 126 L HA 0.633 4.975 4.340 0.004 0.000 0.284 126 L C -0.924 175.930 176.870 -0.027 0.000 1.078 126 L CA 0.057 54.757 54.840 -0.233 0.000 0.815 126 L CB 1.171 43.311 42.059 0.136 0.000 1.162 126 L HN 0.400 nan 8.230 nan 0.000 0.435 127 V N 3.824 123.737 119.914 -0.001 0.000 2.540 127 V HA 0.672 4.794 4.120 0.004 0.000 0.302 127 V C -0.026 176.124 176.094 0.094 0.000 1.035 127 V CA -0.274 62.046 62.300 0.034 0.000 0.873 127 V CB 1.944 33.761 31.823 -0.011 0.000 0.992 127 V HN 0.911 nan 8.190 nan 0.000 0.428 128 T N 1.956 116.577 114.554 0.112 0.000 2.893 128 T HA 0.714 5.066 4.350 0.004 0.000 0.291 128 T C -0.704 174.024 174.700 0.046 0.000 1.028 128 T CA -0.895 61.271 62.100 0.109 0.000 0.995 128 T CB 2.151 71.137 68.868 0.197 0.000 1.051 128 T HN 0.621 nan 8.240 nan 0.000 0.470 129 R N 1.157 121.677 120.500 0.032 0.000 2.388 129 R HA 0.530 4.872 4.340 0.004 0.000 0.314 129 R C 0.806 177.109 176.300 0.004 0.000 0.959 129 R CA 0.091 56.194 56.100 0.005 0.000 0.851 129 R CB 0.471 30.771 30.300 0.000 0.000 1.168 129 R HN 1.324 nan 8.270 nan 0.000 0.472 130 G N 2.676 111.471 108.800 -0.009 0.000 2.323 130 G HA2 -0.249 3.713 3.960 0.004 0.000 0.292 130 G HA3 -0.249 3.713 3.960 0.004 0.000 0.292 130 G C 0.799 175.700 174.900 0.001 0.000 1.040 130 G CA 0.574 45.668 45.100 -0.010 0.000 0.942 130 G HN 1.339 nan 8.290 nan 0.000 0.506 131 G N -1.585 107.223 108.800 0.013 0.000 2.212 131 G HA2 -0.300 3.662 3.960 0.004 0.000 0.266 131 G HA3 -0.300 3.662 3.960 0.004 0.000 0.266 131 G C 0.545 175.459 174.900 0.024 0.000 0.978 131 G CA 1.165 46.276 45.100 0.019 0.000 0.632 131 G HN 1.142 nan 8.290 nan 0.000 0.537 132 R N -0.229 120.288 120.500 0.029 0.000 2.540 132 R HA 0.586 4.929 4.340 0.004 0.000 0.287 132 R C 0.163 176.496 176.300 0.055 0.000 0.980 132 R CA -0.846 55.275 56.100 0.035 0.000 0.966 132 R CB 1.999 32.315 30.300 0.027 0.000 1.106 132 R HN 0.053 nan 8.270 nan 0.000 0.480 133 V N 2.128 122.083 119.914 0.068 0.000 2.529 133 V HA 0.115 4.237 4.120 0.004 0.000 0.292 133 V C 0.377 176.539 176.094 0.113 0.000 1.028 133 V CA 0.035 62.395 62.300 0.101 0.000 1.074 133 V CB 0.837 32.731 31.823 0.118 0.000 0.958 133 V HN 0.870 nan 8.190 nan 0.000 0.481 134 A N 6.804 129.695 122.820 0.119 0.000 2.280 134 A HA 0.758 5.080 4.320 0.004 0.000 0.320 134 A C -0.897 176.815 177.584 0.212 0.000 1.366 134 A CA -0.279 51.823 52.037 0.110 0.000 0.938 134 A CB -0.023 19.014 19.000 0.062 0.000 1.157 134 A HN 0.793 nan 8.150 nan 0.000 0.536 135 F N 2.942 122.891 119.950 -0.001 0.000 2.623 135 F HA 0.429 4.958 4.527 0.003 0.000 0.323 135 F C 0.292 176.069 175.800 -0.038 0.000 1.158 135 F CA -1.275 56.723 58.000 -0.003 0.000 1.030 135 F CB 1.732 40.756 39.000 0.039 0.000 1.280 135 F HN 0.467 nan 8.300 nan 0.000 0.474 136 K N 2.789 122.766 120.400 -0.706 0.000 2.400 136 K HA 0.429 4.751 4.320 0.004 0.000 0.194 136 K C 0.959 177.050 176.600 -0.850 0.000 1.033 136 K CA 0.531 56.447 56.287 -0.617 0.000 1.021 136 K CB -0.043 32.239 32.500 -0.362 0.000 0.808 136 K HN 0.545 nan 8.250 nan 0.000 0.505 137 G N 0.524 108.421 108.800 -1.506 0.000 2.563 137 G HA2 0.235 4.197 3.960 0.004 0.000 0.283 137 G HA3 0.235 4.197 3.960 0.004 0.000 0.283 137 G C -1.077 173.494 174.900 -0.549 0.000 1.309 137 G CA -1.078 43.456 45.100 -0.945 0.000 1.022 137 G HN 0.259 nan 8.290 nan 0.000 0.501 138 W N -0.776 120.507 121.300 -0.029 0.000 2.322 138 W HA 0.437 5.099 4.660 0.003 0.000 0.328 138 W C 0.035 176.677 176.519 0.205 0.000 1.395 138 W CA 0.149 57.538 57.345 0.072 0.000 1.267 138 W CB 0.482 29.980 29.460 0.064 0.000 1.259 138 W HN 0.241 nan 8.180 nan 0.000 0.560 139 L N 4.092 125.562 121.223 0.412 0.000 2.562 139 L HA 0.601 4.943 4.340 0.004 0.000 0.266 139 L C -0.107 176.905 176.870 0.237 0.000 0.949 139 L CA -0.658 54.372 54.840 0.317 0.000 0.879 139 L CB 1.124 43.384 42.059 0.335 0.000 1.278 139 L HN 0.460 nan 8.230 nan 0.000 0.404 140 A N 3.664 126.593 122.820 0.181 0.000 2.565 140 A HA 0.200 4.522 4.320 0.004 0.000 0.237 140 A C 1.205 178.856 177.584 0.110 0.000 1.053 140 A CA 0.679 52.795 52.037 0.131 0.000 0.755 140 A CB 0.064 19.118 19.000 0.090 0.000 0.980 140 A HN 0.931 nan 8.150 nan 0.000 0.506 141 E N 2.063 122.321 120.200 0.096 0.000 2.204 141 E HA -0.228 4.124 4.350 0.004 0.000 0.195 141 E C 0.734 177.368 176.600 0.058 0.000 0.990 141 E CA 1.378 57.822 56.400 0.075 0.000 0.821 141 E CB -0.198 29.540 29.700 0.064 0.000 0.750 141 E HN 0.829 nan 8.360 nan 0.000 0.477 142 E N 1.413 121.645 120.200 0.053 0.000 2.204 142 E HA -0.157 4.195 4.350 0.004 0.000 0.194 142 E C 1.328 177.953 176.600 0.042 0.000 0.989 142 E CA 0.904 57.328 56.400 0.041 0.000 0.824 142 E CB -0.179 29.542 29.700 0.035 0.000 0.756 142 E HN 0.556 nan 8.360 nan 0.000 0.477 143 E N 0.493 120.725 120.200 0.054 0.000 2.479 143 E HA 0.095 4.447 4.350 0.004 0.000 0.193 143 E C 1.791 178.429 176.600 0.063 0.000 1.049 143 E CA -0.215 56.217 56.400 0.053 0.000 0.870 143 E CB -0.048 29.686 29.700 0.056 0.000 0.944 143 E HN 0.264 nan 8.360 nan 0.000 0.492 144 I N 1.201 121.810 120.570 0.064 0.000 2.530 144 I HA -0.181 3.991 4.170 0.004 0.000 0.257 144 I C 1.065 177.210 176.117 0.046 0.000 1.179 144 I CA 0.596 61.933 61.300 0.062 0.000 1.440 144 I CB -0.229 37.801 38.000 0.051 0.000 1.087 144 I HN 0.024 nan 8.210 nan 0.000 0.440 145 D N 1.507 121.928 120.400 0.035 0.000 2.325 145 D HA 0.097 4.739 4.640 0.004 0.000 0.251 145 D C -1.615 174.695 176.300 0.017 0.000 1.196 145 D CA -2.308 51.704 54.000 0.021 0.000 0.866 145 D CB 1.345 42.154 40.800 0.015 0.000 1.101 145 D HN -0.142 nan 8.370 nan 0.000 0.476 146 P HA -0.176 nan 4.420 nan 0.000 0.216 146 P C 1.470 178.767 177.300 -0.004 0.000 1.150 146 P CA 0.576 63.676 63.100 0.001 0.000 0.843 146 P CB 0.264 31.931 31.700 -0.055 0.000 0.787 147 V N -0.484 119.422 119.914 -0.013 0.000 2.343 147 V HA -0.211 3.911 4.120 0.004 0.000 0.247 147 V C 2.401 178.494 176.094 -0.002 0.000 1.051 147 V CA 2.273 64.567 62.300 -0.009 0.000 1.036 147 V CB -1.417 30.400 31.823 -0.010 0.000 0.654 147 V HN 0.165 nan 8.190 nan 0.000 0.451 148 S N -0.130 115.572 115.700 0.004 0.000 2.383 148 S HA -0.127 4.345 4.470 0.004 0.000 0.227 148 S C 1.814 176.417 174.600 0.005 0.000 1.026 148 S CA 1.512 59.717 58.200 0.008 0.000 0.981 148 S CB -0.292 62.917 63.200 0.015 0.000 0.818 148 S HN 0.450 nan 8.310 nan 0.000 0.472 149 L N 2.055 123.281 121.223 0.003 0.000 1.988 149 L HA 0.048 4.390 4.340 0.004 0.000 0.207 149 L C 1.933 178.772 176.870 -0.052 0.000 1.071 149 L CA 1.682 56.511 54.840 -0.019 0.000 0.744 149 L CB -0.776 41.280 42.059 -0.004 0.000 0.893 149 L HN 0.261 nan 8.230 nan 0.000 0.433 150 L N -0.585 120.616 121.223 -0.037 0.000 2.127 150 L HA -0.261 4.081 4.340 0.004 0.000 0.211 150 L C 2.614 179.468 176.870 -0.025 0.000 1.089 150 L CA 1.428 56.243 54.840 -0.042 0.000 0.757 150 L CB -0.738 41.321 42.059 0.000 0.000 0.899 150 L HN 0.313 nan 8.230 nan 0.000 0.434 151 K N -0.044 120.349 120.400 -0.012 0.000 2.009 151 K HA -0.243 4.079 4.320 0.004 0.000 0.210 151 K C 2.304 178.903 176.600 -0.001 0.000 1.049 151 K CA 1.625 57.909 56.287 -0.006 0.000 0.929 151 K CB -0.181 32.318 32.500 -0.003 0.000 0.714 151 K HN 0.183 nan 8.250 nan 0.000 0.440 152 R N 1.090 121.595 120.500 0.009 0.000 2.070 152 R HA -0.115 4.227 4.340 0.004 0.000 0.233 152 R C 2.255 178.624 176.300 0.116 0.000 1.137 152 R CA 1.342 57.473 56.100 0.051 0.000 0.945 152 R CB -0.287 30.052 30.300 0.065 0.000 0.845 152 R HN 0.129 nan 8.270 nan 0.000 0.430 153 L N 0.661 121.912 121.223 0.048 0.000 2.191 153 L HA -0.159 4.184 4.340 0.004 0.000 0.212 153 L C 2.391 179.312 176.870 0.085 0.000 1.103 153 L CA 1.335 56.207 54.840 0.053 0.000 0.769 153 L CB -0.307 41.619 42.059 -0.222 0.000 0.908 153 L HN 0.201 nan 8.230 nan 0.000 0.438 154 K N 0.243 120.659 120.400 0.027 0.000 2.147 154 K HA -0.179 4.143 4.320 0.004 0.000 0.205 154 K C 1.829 178.425 176.600 -0.006 0.000 1.049 154 K CA 1.218 57.512 56.287 0.013 0.000 0.936 154 K CB -0.047 32.452 32.500 -0.001 0.000 0.722 154 K HN 0.401 nan 8.250 nan 0.000 0.446 155 E N -0.514 119.660 120.200 -0.043 0.000 2.338 155 E HA -0.161 4.191 4.350 0.004 0.000 0.197 155 E C 0.657 177.074 176.600 -0.305 0.000 1.007 155 E CA 0.863 57.155 56.400 -0.180 0.000 0.849 155 E CB 0.068 29.617 29.700 -0.253 0.000 0.774 155 E HN 0.419 nan 8.360 nan 0.000 0.506 156 Y N -0.626 119.646 120.300 -0.045 0.000 2.485 156 Y HA 0.251 4.803 4.550 0.004 0.000 0.260 156 Y C 1.468 177.349 175.900 -0.032 0.000 1.173 156 Y CA 0.228 58.304 58.100 -0.041 0.000 1.252 156 Y CB 1.172 39.598 38.460 -0.057 0.000 1.123 156 Y HN 0.069 nan 8.280 nan 0.000 0.524 157 G N 0.510 109.355 108.800 0.074 0.000 2.141 157 G HA2 -0.284 3.678 3.960 0.004 0.000 0.231 157 G HA3 -0.284 3.678 3.960 0.004 0.000 0.231 157 G C -0.073 174.856 174.900 0.049 0.000 0.984 157 G CA -0.178 44.951 45.100 0.048 0.000 0.660 157 G HN 0.237 nan 8.290 nan 0.000 0.525 158 L N 0.593 121.845 121.223 0.048 0.000 2.540 158 L HA 0.460 4.803 4.340 0.004 0.000 0.276 158 L C 1.129 178.024 176.870 0.041 0.000 1.212 158 L CA 1.538 56.399 54.840 0.036 0.000 0.893 158 L CB 0.448 42.504 42.059 -0.005 0.000 1.138 158 L HN 0.356 nan 8.230 nan 0.000 0.491 159 E N 2.499 122.732 120.200 0.056 0.000 2.441 159 E HA 0.181 4.533 4.350 0.004 0.000 0.212 159 E C -0.330 176.310 176.600 0.067 0.000 0.840 159 E CA 0.006 56.438 56.400 0.053 0.000 1.143 159 E CB 0.853 30.582 29.700 0.049 0.000 1.153 159 E HN 0.703 nan 8.360 nan 0.000 0.539 160 E N 1.170 121.423 120.200 0.088 0.000 2.343 160 E HA 0.434 4.786 4.350 0.004 0.000 0.278 160 E C -1.503 175.178 176.600 0.134 0.000 0.910 160 E CA -0.597 55.862 56.400 0.099 0.000 0.757 160 E CB 1.945 31.698 29.700 0.089 0.000 1.218 160 E HN 0.117 nan 8.360 nan 0.000 0.435 161 I N -0.291 120.359 120.570 0.134 0.000 2.934 161 I HA 0.644 4.817 4.170 0.004 0.000 0.306 161 I C -1.269 174.908 176.117 0.100 0.000 1.110 161 I CA -1.100 60.292 61.300 0.153 0.000 1.019 161 I CB 2.064 40.189 38.000 0.209 0.000 1.227 161 I HN 0.203 nan 8.210 nan 0.000 0.434 162 V N 3.333 123.280 119.914 0.055 0.000 2.439 162 V HA 0.301 4.423 4.120 0.004 0.000 0.282 162 V C -0.230 175.900 176.094 0.060 0.000 1.039 162 V CA -0.320 61.996 62.300 0.026 0.000 0.913 162 V CB 0.949 32.764 31.823 -0.014 0.000 0.983 162 V HN 0.776 nan 8.190 nan 0.000 0.460 163 H N 3.449 122.504 119.070 -0.025 0.000 2.581 163 H HA 0.416 4.974 4.556 0.003 0.000 0.308 163 H C -0.940 174.384 175.328 -0.006 0.000 1.040 163 H CA -0.491 55.553 56.048 -0.006 0.000 1.231 163 H CB 1.107 30.893 29.762 0.040 0.000 1.396 163 H HN 0.648 nan 8.280 nan 0.000 0.467 164 T N 5.651 120.079 114.554 -0.211 0.000 2.758 164 T HA 0.095 4.447 4.350 0.004 0.000 0.285 164 T C 0.042 174.567 174.700 -0.290 0.000 0.981 164 T CA -0.717 61.230 62.100 -0.256 0.000 0.965 164 T CB 1.071 69.859 68.868 -0.133 0.000 0.927 164 T HN 0.638 nan 8.240 nan 0.000 0.448 165 E N 2.754 122.761 120.200 -0.322 0.000 1.865 165 E HA 0.095 4.447 4.350 0.004 0.000 0.269 165 E C 0.907 177.431 176.600 -0.127 0.000 1.177 165 E CA -0.242 56.020 56.400 -0.231 0.000 0.932 165 E CB 0.556 30.078 29.700 -0.298 0.000 1.066 165 E HN 0.503 nan 8.360 nan 0.000 0.405 166 I N 3.137 123.655 120.570 -0.086 0.000 2.264 166 I HA -0.263 3.909 4.170 0.004 0.000 0.248 166 I C 1.614 177.695 176.117 -0.058 0.000 1.111 166 I CA 1.690 62.951 61.300 -0.064 0.000 1.382 166 I CB 0.094 38.069 38.000 -0.042 0.000 1.060 166 I HN 0.445 nan 8.210 nan 0.000 0.418 167 E N 0.010 120.175 120.200 -0.058 0.000 2.472 167 E HA -0.156 4.196 4.350 0.004 0.000 0.200 167 E C 1.565 178.133 176.600 -0.053 0.000 1.046 167 E CA 0.528 56.897 56.400 -0.051 0.000 0.871 167 E CB 0.013 29.685 29.700 -0.047 0.000 0.806 167 E HN 0.566 nan 8.360 nan 0.000 0.533 168 K N 0.284 120.647 120.400 -0.063 0.000 2.367 168 K HA 0.125 4.447 4.320 0.004 0.000 0.195 168 K C 0.356 176.928 176.600 -0.045 0.000 1.060 168 K CA -0.031 56.223 56.287 -0.055 0.000 1.022 168 K CB 1.060 33.520 32.500 -0.066 0.000 0.894 168 K HN -0.101 nan 8.250 nan 0.000 0.540 169 V N 1.839 121.722 119.914 -0.052 0.000 2.584 169 V HA -0.029 4.094 4.120 0.004 0.000 0.303 169 V C 1.437 177.509 176.094 -0.036 0.000 1.035 169 V CA 1.606 63.878 62.300 -0.046 0.000 1.172 169 V CB 0.129 31.921 31.823 -0.051 0.000 0.896 169 V HN 0.793 nan 8.190 nan 0.000 0.486 170 G N 3.550 112.334 108.800 -0.026 0.000 2.205 170 G HA2 -0.265 3.697 3.960 0.004 0.000 0.261 170 G HA3 -0.265 3.697 3.960 0.004 0.000 0.261 170 G C 0.412 175.303 174.900 -0.016 0.000 0.980 170 G CA 0.641 45.729 45.100 -0.019 0.000 0.632 170 G HN 1.201 nan 8.290 nan 0.000 0.533 171 T N -1.718 112.824 114.554 -0.019 0.000 2.880 171 T HA 0.724 5.076 4.350 0.004 0.000 0.279 171 T C 1.063 175.757 174.700 -0.009 0.000 0.990 171 T CA -0.285 61.805 62.100 -0.016 0.000 0.938 171 T CB 1.478 70.334 68.868 -0.021 0.000 1.206 171 T HN 0.454 nan 8.240 nan 0.000 0.573 172 L N 0.374 121.594 121.223 -0.006 0.000 2.965 172 L HA 0.289 4.632 4.340 0.004 0.000 0.254 172 L C 0.950 177.822 176.870 0.002 0.000 1.220 172 L CA -0.481 54.359 54.840 -0.000 0.000 1.023 172 L CB -0.153 41.907 42.059 0.002 0.000 1.355 172 L HN 0.660 nan 8.230 nan 0.000 0.545 173 Q N 0.567 120.365 119.800 -0.004 0.000 2.535 173 Q HA 0.157 4.499 4.340 0.004 0.000 0.228 173 Q C -0.059 175.946 176.000 0.009 0.000 1.062 173 Q CA 0.044 55.845 55.803 -0.003 0.000 0.967 173 Q CB 0.941 29.668 28.738 -0.017 0.000 1.273 173 Q HN 0.066 nan 8.270 nan 0.000 0.554 174 E N 0.967 121.176 120.200 0.015 0.000 2.156 174 E HA 0.098 4.450 4.350 0.004 0.000 0.279 174 E C -1.041 175.578 176.600 0.032 0.000 0.965 174 E CA -0.482 55.950 56.400 0.052 0.000 0.789 174 E CB 1.122 30.863 29.700 0.069 0.000 1.098 174 E HN 0.465 nan 8.360 nan 0.000 0.397 175 H N 1.946 120.971 119.070 -0.077 0.000 3.001 175 H HA -0.083 4.475 4.556 0.003 0.000 0.334 175 H C -0.253 174.946 175.328 -0.214 0.000 1.034 175 H CA 0.427 56.324 56.048 -0.251 0.000 1.420 175 H CB 0.540 30.001 29.762 -0.502 0.000 1.405 175 H HN 0.207 nan 8.280 nan 0.000 0.593 176 D N 4.565 124.593 120.400 -0.620 0.000 2.374 176 D HA -0.030 4.612 4.640 0.004 0.000 0.240 176 D C 0.029 176.172 176.300 -0.262 0.000 1.229 176 D CA 0.001 53.823 54.000 -0.296 0.000 0.895 176 D CB -0.320 40.341 40.800 -0.232 0.000 1.046 176 D HN 0.512 nan 8.370 nan 0.000 0.498 177 F N 1.377 121.372 119.950 0.076 0.000 2.512 177 F HA -0.077 4.452 4.527 0.004 0.000 0.296 177 F C 2.524 178.385 175.800 0.102 0.000 1.110 177 F CA 0.257 58.363 58.000 0.177 0.000 1.446 177 F CB 0.069 39.170 39.000 0.169 0.000 1.092 177 F HN 0.316 nan 8.300 nan 0.000 0.554 178 S N 0.496 116.315 115.700 0.199 0.000 2.368 178 S HA -0.216 4.256 4.470 0.004 0.000 0.225 178 S C 1.968 176.621 174.600 0.088 0.000 1.030 178 S CA 1.228 59.501 58.200 0.122 0.000 0.999 178 S CB -0.779 62.467 63.200 0.075 0.000 0.844 178 S HN 0.343 nan 8.310 nan 0.000 0.459 179 L N 2.153 123.408 121.223 0.054 0.000 2.017 179 L HA -0.062 4.280 4.340 0.004 0.000 0.208 179 L C 2.292 179.197 176.870 0.058 0.000 1.073 179 L CA 1.994 56.853 54.840 0.032 0.000 0.745 179 L CB -1.548 40.518 42.059 0.012 0.000 0.894 179 L HN 0.216 nan 8.230 nan 0.000 0.432 180 T N -0.308 114.339 114.554 0.156 0.000 2.746 180 T HA -0.228 4.124 4.350 0.004 0.000 0.267 180 T C 1.861 176.664 174.700 0.172 0.000 1.039 180 T CA 1.758 64.003 62.100 0.242 0.000 1.142 180 T CB -0.210 68.920 68.868 0.437 0.000 0.866 180 T HN 0.385 nan 8.240 nan 0.000 0.444 181 K N 1.311 121.825 120.400 0.189 0.000 2.097 181 K HA -0.137 4.185 4.320 0.004 0.000 0.206 181 K C 2.336 178.983 176.600 0.078 0.000 1.049 181 K CA 1.395 57.767 56.287 0.140 0.000 0.933 181 K CB -0.094 32.491 32.500 0.142 0.000 0.717 181 K HN 0.261 nan 8.250 nan 0.000 0.442 182 K N 0.886 121.320 120.400 0.058 0.000 2.025 182 K HA -0.127 4.195 4.320 0.004 0.000 0.207 182 K C 2.039 178.643 176.600 0.008 0.000 1.049 182 K CA 1.495 57.798 56.287 0.027 0.000 0.933 182 K CB -0.165 32.344 32.500 0.016 0.000 0.714 182 K HN 0.183 nan 8.250 nan 0.000 0.438 183 I N 1.583 122.144 120.570 -0.014 0.000 2.127 183 I HA -0.275 3.897 4.170 0.004 0.000 0.241 183 I C 2.677 178.794 176.117 0.000 0.000 1.075 183 I CA 1.352 62.628 61.300 -0.040 0.000 1.334 183 I CB -0.507 37.412 38.000 -0.135 0.000 1.040 183 I HN 0.304 nan 8.210 nan 0.000 0.405 184 A N 1.003 123.841 122.820 0.030 0.000 1.883 184 A HA -0.191 4.131 4.320 0.004 0.000 0.217 184 A C 2.314 179.916 177.584 0.031 0.000 1.186 184 A CA 1.703 53.767 52.037 0.045 0.000 0.624 184 A CB -0.835 18.208 19.000 0.072 0.000 0.822 184 A HN 0.393 nan 8.150 nan 0.000 0.444 185 I N -0.916 119.671 120.570 0.028 0.000 2.233 185 I HA -0.205 3.967 4.170 0.004 0.000 0.243 185 I C 2.581 178.706 176.117 0.013 0.000 1.093 185 I CA 1.531 62.843 61.300 0.019 0.000 1.380 185 I CB -0.406 37.607 38.000 0.021 0.000 1.067 185 I HN 0.421 nan 8.210 nan 0.000 0.413 186 E N 0.871 121.077 120.200 0.010 0.000 2.072 186 E HA -0.122 4.230 4.350 0.004 0.000 0.190 186 E C 2.228 178.830 176.600 0.004 0.000 0.982 186 E CA 1.165 57.568 56.400 0.005 0.000 0.803 186 E CB -0.134 29.568 29.700 0.003 0.000 0.755 186 E HN 0.453 nan 8.360 nan 0.000 0.453 187 A N 0.824 123.647 122.820 0.004 0.000 2.119 187 A HA -0.115 4.207 4.320 0.004 0.000 0.216 187 A C 0.825 178.415 177.584 0.010 0.000 1.152 187 A CA 0.646 52.685 52.037 0.005 0.000 0.708 187 A CB -0.222 18.781 19.000 0.005 0.000 0.805 187 A HN 0.331 nan 8.150 nan 0.000 0.460 188 E N -0.910 119.297 120.200 0.012 0.000 2.271 188 E HA -0.147 4.205 4.350 0.004 0.000 0.223 188 E C -0.362 176.250 176.600 0.021 0.000 1.223 188 E CA 0.295 56.703 56.400 0.014 0.000 0.704 188 E CB -1.679 28.026 29.700 0.008 0.000 1.194 188 E HN 0.773 nan 8.360 nan 0.000 0.375 189 V N -1.738 118.194 119.914 0.030 0.000 2.960 189 V HA 0.594 4.716 4.120 0.004 0.000 0.315 189 V C 0.261 176.386 176.094 0.052 0.000 1.087 189 V CA -1.152 61.174 62.300 0.043 0.000 0.982 189 V CB 1.930 33.786 31.823 0.055 0.000 1.039 189 V HN 0.128 nan 8.190 nan 0.000 0.437 190 K N 1.488 121.924 120.400 0.059 0.000 2.298 190 K HA 0.680 5.002 4.320 0.004 0.000 0.280 190 K C -1.002 175.648 176.600 0.084 0.000 1.032 190 K CA -0.235 56.093 56.287 0.067 0.000 0.958 190 K CB 1.507 34.046 32.500 0.066 0.000 0.978 190 K HN 0.606 nan 8.250 nan 0.000 0.472 191 V N 4.473 124.442 119.914 0.093 0.000 2.686 191 V HA 0.315 4.437 4.120 0.004 0.000 0.306 191 V C -0.750 175.404 176.094 0.100 0.000 1.065 191 V CA -0.906 61.458 62.300 0.106 0.000 0.894 191 V CB 1.597 33.494 31.823 0.123 0.000 1.004 191 V HN 0.589 nan 8.190 nan 0.000 0.424 192 L N 4.082 125.350 121.223 0.076 0.000 2.272 192 L HA 0.761 5.103 4.340 0.004 0.000 0.289 192 L C 0.586 177.446 176.870 -0.017 0.000 1.032 192 L CA -0.450 54.409 54.840 0.032 0.000 0.810 192 L CB 1.645 43.708 42.059 0.008 0.000 1.205 192 L HN 0.783 nan 8.230 nan 0.000 0.422 193 A N 3.282 126.057 122.820 -0.075 0.000 2.366 193 A HA 0.788 5.111 4.320 0.004 0.000 0.272 193 A C -0.032 177.326 177.584 -0.375 0.000 1.135 193 A CA -0.100 51.755 52.037 -0.303 0.000 0.804 193 A CB 0.691 19.321 19.000 -0.617 0.000 1.064 193 A HN 0.786 nan 8.150 nan 0.000 0.499 194 A N 1.324 123.925 122.820 -0.366 0.000 2.469 194 A HA 0.927 5.249 4.320 0.004 0.000 0.299 194 A C 0.233 177.707 177.584 -0.183 0.000 1.098 194 A CA -0.149 51.720 52.037 -0.279 0.000 0.737 194 A CB 1.172 20.024 19.000 -0.247 0.000 1.312 194 A HN 2.804 nan 8.150 nan 0.000 0.414 195 G N -0.493 108.233 108.800 -0.123 0.000 3.436 195 G HA2 0.482 4.444 3.960 0.004 0.000 0.685 195 G HA3 0.482 4.444 3.960 0.004 0.000 0.685 195 G C 1.195 176.093 174.900 -0.002 0.000 1.039 195 G CA 0.702 45.767 45.100 -0.059 0.000 0.879 195 G HN 2.870 nan 8.290 nan 0.000 0.478 196 G N 0.602 109.391 108.800 -0.019 0.000 2.176 196 G HA2 -0.099 3.863 3.960 0.004 0.000 0.252 196 G HA3 -0.099 3.863 3.960 0.004 0.000 0.252 196 G C 0.420 175.337 174.900 0.028 0.000 1.024 196 G CA 0.360 45.464 45.100 0.007 0.000 0.755 196 G HN 1.653 nan 8.290 nan 0.000 0.507 197 I N 2.161 122.724 120.570 -0.012 0.000 2.241 197 I HA 0.295 4.467 4.170 0.004 0.000 0.294 197 I C 1.277 177.397 176.117 0.004 0.000 1.145 197 I CA 0.782 62.082 61.300 0.001 0.000 1.261 197 I CB -0.039 37.931 38.000 -0.049 0.000 1.475 197 I HN 0.373 nan 8.210 nan 0.000 0.533 198 S N 1.883 117.593 115.700 0.017 0.000 2.787 198 S HA 0.227 4.699 4.470 0.004 0.000 0.255 198 S C 0.448 175.051 174.600 0.005 0.000 1.051 198 S CA -0.221 57.986 58.200 0.010 0.000 1.124 198 S CB 0.412 63.618 63.200 0.010 0.000 1.104 198 S HN 0.538 nan 8.310 nan 0.000 0.623 199 S N 0.222 115.919 115.700 -0.004 0.000 2.671 199 S HA 0.546 5.018 4.470 0.004 0.000 0.277 199 S C 0.303 174.860 174.600 -0.073 0.000 1.165 199 S CA -0.498 57.690 58.200 -0.020 0.000 0.822 199 S CB 1.382 64.579 63.200 -0.006 0.000 1.150 199 S HN 0.053 nan 8.310 nan 0.000 0.479 200 E N 0.472 120.621 120.200 -0.084 0.000 2.204 200 E HA -0.141 4.211 4.350 0.004 0.000 0.195 200 E C 1.176 177.648 176.600 -0.214 0.000 0.990 200 E CA 1.262 57.552 56.400 -0.184 0.000 0.821 200 E CB -0.176 29.495 29.700 -0.049 0.000 0.750 200 E HN 0.571 nan 8.360 nan 0.000 0.477 201 N N 0.026 118.670 118.700 -0.094 0.000 2.166 201 N HA -0.108 4.634 4.740 0.004 0.000 0.186 201 N C 1.788 177.253 175.510 -0.075 0.000 1.019 201 N CA 1.297 54.309 53.050 -0.063 0.000 0.856 201 N CB -0.334 38.146 38.487 -0.012 0.000 0.993 201 N HN 0.045 nan 8.380 nan 0.000 0.426 202 S N 1.134 116.813 115.700 -0.036 0.000 2.370 202 S HA -0.035 4.437 4.470 0.004 0.000 0.226 202 S C 2.063 176.597 174.600 -0.110 0.000 1.033 202 S CA 0.766 58.998 58.200 0.053 0.000 1.011 202 S CB -0.263 63.010 63.200 0.121 0.000 0.852 202 S HN 0.283 nan 8.310 nan 0.000 0.457 203 L N 0.603 121.671 121.223 -0.257 0.000 2.179 203 L HA 0.001 4.344 4.340 0.004 0.000 0.208 203 L C 2.406 179.048 176.870 -0.379 0.000 1.096 203 L CA 0.957 55.556 54.840 -0.402 0.000 0.779 203 L CB -0.336 41.254 42.059 -0.782 0.000 0.922 203 L HN 0.235 nan 8.230 nan 0.000 0.443 204 K N -0.372 119.834 120.400 -0.324 0.000 2.025 204 K HA -0.102 4.220 4.320 0.004 0.000 0.207 204 K C 2.090 178.595 176.600 -0.157 0.000 1.049 204 K CA 1.753 57.972 56.287 -0.113 0.000 0.933 204 K CB -0.174 32.306 32.500 -0.035 0.000 0.714 204 K HN 0.189 nan 8.250 nan 0.000 0.438 205 T N 0.995 115.397 114.554 -0.254 0.000 2.777 205 T HA -0.130 4.222 4.350 0.004 0.000 0.266 205 T C 1.949 176.239 174.700 -0.684 0.000 1.040 205 T CA 1.272 63.143 62.100 -0.382 0.000 1.141 205 T CB -0.262 68.398 68.868 -0.348 0.000 0.868 205 T HN 0.307 nan 8.240 nan 0.000 0.444 206 A N 2.346 124.622 122.820 -0.906 0.000 1.865 206 A HA -0.244 4.078 4.320 0.004 0.000 0.217 206 A C 2.333 179.761 177.584 -0.260 0.000 1.191 206 A CA 2.054 53.632 52.037 -0.764 0.000 0.623 206 A CB -0.837 17.934 19.000 -0.381 0.000 0.826 206 A HN 0.744 nan 8.150 nan 0.000 0.444 207 Q N -0.447 119.262 119.800 -0.152 0.000 2.224 207 Q HA -0.155 4.187 4.340 0.004 0.000 0.203 207 Q C 1.920 177.934 176.000 0.023 0.000 0.970 207 Q CA 1.727 57.516 55.803 -0.024 0.000 0.865 207 Q CB -0.360 28.392 28.738 0.024 0.000 0.922 207 Q HN 0.669 nan 8.270 nan 0.000 0.445 208 K N 0.840 121.214 120.400 -0.044 0.000 2.057 208 K HA -0.086 4.236 4.320 0.004 0.000 0.206 208 K C 1.863 178.455 176.600 -0.014 0.000 1.050 208 K CA 1.239 57.511 56.287 -0.025 0.000 0.935 208 K CB 0.091 32.559 32.500 -0.055 0.000 0.715 208 K HN 0.138 nan 8.250 nan 0.000 0.439 209 V N 0.557 120.438 119.914 -0.055 0.000 2.453 209 V HA -0.193 3.929 4.120 0.004 0.000 0.247 209 V C 2.209 178.337 176.094 0.057 0.000 1.048 209 V CA 2.083 64.383 62.300 0.001 0.000 1.049 209 V CB -0.692 31.130 31.823 -0.000 0.000 0.672 209 V HN 0.504 nan 8.190 nan 0.000 0.457 210 H N 0.682 119.739 119.070 -0.022 0.000 2.353 210 H HA -0.194 4.364 4.556 0.003 0.000 0.298 210 H C 2.300 177.634 175.328 0.009 0.000 1.103 210 H CA 2.454 58.507 56.048 0.007 0.000 1.293 210 H CB -0.174 29.589 29.762 0.001 0.000 1.372 210 H HN 0.348 nan 8.280 nan 0.000 0.501 211 T N 0.218 114.808 114.554 0.060 0.000 2.777 211 T HA -0.106 4.246 4.350 0.004 0.000 0.266 211 T C 1.629 176.310 174.700 -0.030 0.000 1.040 211 T CA 1.560 63.664 62.100 0.006 0.000 1.141 211 T CB -0.096 68.806 68.868 0.056 0.000 0.868 211 T HN 0.546 nan 8.240 nan 0.000 0.444 212 E N 0.815 121.009 120.200 -0.010 0.000 2.274 212 E HA -0.063 4.289 4.350 0.004 0.000 0.194 212 E C 2.119 178.709 176.600 -0.016 0.000 0.996 212 E CA 1.342 57.738 56.400 -0.006 0.000 0.840 212 E CB -0.093 29.613 29.700 0.010 0.000 0.772 212 E HN 0.577 nan 8.360 nan 0.000 0.491 213 T N -1.805 112.729 114.554 -0.032 0.000 3.086 213 T HA 0.072 4.424 4.350 0.004 0.000 0.250 213 T C 0.455 175.112 174.700 -0.071 0.000 1.074 213 T CA -0.352 61.728 62.100 -0.032 0.000 0.988 213 T CB 0.044 68.906 68.868 -0.009 0.000 0.988 213 T HN -0.010 nan 8.240 nan 0.000 0.530 214 N N 1.381 120.015 118.700 -0.110 0.000 2.754 214 N HA -0.184 4.558 4.740 0.004 0.000 0.248 214 N C 1.053 176.451 175.510 -0.187 0.000 1.093 214 N CA 0.950 53.925 53.050 -0.125 0.000 0.699 214 N CB -1.738 36.711 38.487 -0.063 0.000 1.016 214 N HN 0.987 nan 8.380 nan 0.000 0.552 215 G N -0.907 107.669 108.800 -0.373 0.000 2.179 215 G HA2 -0.356 3.606 3.960 0.004 0.000 0.260 215 G HA3 -0.356 3.606 3.960 0.004 0.000 0.260 215 G C 0.996 175.820 174.900 -0.125 0.000 0.977 215 G CA 0.501 45.359 45.100 -0.403 0.000 0.641 215 G HN 0.404 nan 8.290 nan 0.000 0.533 216 L N -0.623 120.555 121.223 -0.075 0.000 2.046 216 L HA 0.118 4.460 4.340 0.004 0.000 0.208 216 L C 1.784 178.683 176.870 0.049 0.000 1.077 216 L CA 0.984 55.825 54.840 0.002 0.000 0.747 216 L CB -0.226 41.837 42.059 0.007 0.000 0.896 216 L HN 0.368 nan 8.230 nan 0.000 0.432 217 L N 0.799 122.061 121.223 0.065 0.000 2.515 217 L HA 0.002 4.344 4.340 0.004 0.000 0.281 217 L C 1.195 178.185 176.870 0.200 0.000 1.131 217 L CA 0.597 55.521 54.840 0.140 0.000 0.905 217 L CB 0.147 42.315 42.059 0.182 0.000 1.246 217 L HN -0.001 nan 8.230 nan 0.000 0.463 218 K N 3.286 123.793 120.400 0.179 0.000 2.103 218 K HA 0.238 4.561 4.320 0.004 0.000 0.204 218 K C 0.805 177.526 176.600 0.201 0.000 1.052 218 K CA 0.744 57.156 56.287 0.208 0.000 0.945 218 K CB 0.020 32.598 32.500 0.131 0.000 0.722 218 K HN 0.917 nan 8.250 nan 0.000 0.443 219 G N -0.327 108.561 108.800 0.145 0.000 2.344 219 G HA2 0.243 4.206 3.960 0.004 0.000 0.282 219 G HA3 0.243 4.206 3.960 0.004 0.000 0.282 219 G C -1.661 173.275 174.900 0.060 0.000 1.281 219 G CA -0.388 44.762 45.100 0.082 0.000 0.877 219 G HN 0.065 nan 8.290 nan 0.000 0.494 220 V N -1.930 117.996 119.914 0.020 0.000 2.960 220 V HA 0.892 5.015 4.120 0.004 0.000 0.315 220 V C -0.358 175.690 176.094 -0.077 0.000 1.087 220 V CA -1.241 61.042 62.300 -0.028 0.000 0.982 220 V CB 1.779 33.603 31.823 0.003 0.000 1.039 220 V HN 0.829 nan 8.190 nan 0.000 0.437 221 I N 2.487 122.969 120.570 -0.146 0.000 2.354 221 I HA 0.536 4.708 4.170 0.004 0.000 0.292 221 I C -0.713 175.307 176.117 -0.162 0.000 0.989 221 I CA -0.874 60.309 61.300 -0.194 0.000 1.188 221 I CB 1.985 39.779 38.000 -0.344 0.000 1.342 221 I HN 0.466 nan 8.210 nan 0.000 0.457 222 V N 6.024 125.854 119.914 -0.139 0.000 2.347 222 V HA 0.500 4.622 4.120 0.004 0.000 0.280 222 V C 0.665 176.750 176.094 -0.016 0.000 1.021 222 V CA -0.200 62.058 62.300 -0.071 0.000 0.847 222 V CB 0.857 32.649 31.823 -0.051 0.000 0.990 222 V HN 1.006 nan 8.190 nan 0.000 0.444 223 G N 3.790 112.599 108.800 0.015 0.000 2.529 223 G HA2 0.077 4.039 3.960 0.004 0.000 0.220 223 G HA3 0.077 4.039 3.960 0.004 0.000 0.220 223 G C 1.161 176.102 174.900 0.068 0.000 1.976 223 G CA 0.399 45.538 45.100 0.065 0.000 0.789 223 G HN 0.624 nan 8.290 nan 0.000 0.695 224 R N 0.678 121.190 120.500 0.019 0.000 2.162 224 R HA -0.188 4.154 4.340 0.004 0.000 0.245 224 R C 2.512 178.807 176.300 -0.008 0.000 1.129 224 R CA 2.808 58.910 56.100 0.004 0.000 0.940 224 R CB -0.880 29.425 30.300 0.007 0.000 0.875 224 R HN 0.338 nan 8.270 nan 0.000 0.437 225 A N -0.834 121.998 122.820 0.019 0.000 2.014 225 A HA -0.046 4.276 4.320 0.004 0.000 0.218 225 A C 2.022 179.627 177.584 0.035 0.000 1.163 225 A CA 1.145 53.193 52.037 0.019 0.000 0.652 225 A CB -0.741 18.276 19.000 0.028 0.000 0.808 225 A HN 0.588 nan 8.150 nan 0.000 0.449 226 F N -0.032 119.868 119.950 -0.084 0.000 2.118 226 F HA 0.001 4.530 4.527 0.003 0.000 0.293 226 F C 1.647 177.366 175.800 -0.135 0.000 1.102 226 F CA 1.337 59.272 58.000 -0.108 0.000 1.247 226 F CB -0.549 38.368 39.000 -0.139 0.000 1.017 226 F HN 0.123 nan 8.300 nan 0.000 0.475 227 L N 0.838 121.678 121.223 -0.639 0.000 2.083 227 L HA -0.142 4.200 4.340 0.004 0.000 0.209 227 L C 2.183 178.741 176.870 -0.519 0.000 1.083 227 L CA 1.834 56.174 54.840 -0.833 0.000 0.752 227 L CB -0.907 40.717 42.059 -0.725 0.000 0.899 227 L HN 0.201 nan 8.230 nan 0.000 0.433 228 E N -0.837 119.209 120.200 -0.257 0.000 2.427 228 E HA 0.093 4.446 4.350 0.004 0.000 0.196 228 E C 1.402 177.942 176.600 -0.099 0.000 1.028 228 E CA 0.698 57.036 56.400 -0.102 0.000 0.864 228 E CB -0.074 29.613 29.700 -0.021 0.000 0.813 228 E HN 0.429 nan 8.360 nan 0.000 0.514 229 G N 0.060 108.775 108.800 -0.142 0.000 2.148 229 G HA2 -0.310 3.652 3.960 0.004 0.000 0.254 229 G HA3 -0.310 3.652 3.960 0.004 0.000 0.254 229 G C 0.861 175.748 174.900 -0.021 0.000 0.981 229 G CA 0.529 45.581 45.100 -0.080 0.000 0.670 229 G HN 0.342 nan 8.290 nan 0.000 0.528 230 I N -0.355 120.207 120.570 -0.013 0.000 2.202 230 I HA 0.078 4.250 4.170 0.004 0.000 0.242 230 I C 1.470 177.602 176.117 0.026 0.000 1.091 230 I CA 1.080 62.384 61.300 0.008 0.000 1.368 230 I CB -0.043 37.961 38.000 0.006 0.000 1.058 230 I HN 0.147 nan 8.210 nan 0.000 0.410 231 L N 1.834 123.083 121.223 0.043 0.000 2.264 231 L HA 0.224 4.566 4.340 0.004 0.000 0.287 231 L C 0.474 177.409 176.870 0.108 0.000 1.039 231 L CA -0.652 54.230 54.840 0.070 0.000 0.829 231 L CB 0.936 43.035 42.059 0.066 0.000 1.211 231 L HN 0.226 nan 8.230 nan 0.000 0.427 232 T N -0.767 113.848 114.554 0.101 0.000 2.802 232 T HA 0.092 4.444 4.350 0.004 0.000 0.305 232 T C 1.469 176.274 174.700 0.176 0.000 1.053 232 T CA -0.804 61.365 62.100 0.115 0.000 1.058 232 T CB 1.491 70.411 68.868 0.087 0.000 0.988 232 T HN 0.186 nan 8.240 nan 0.000 0.539 233 V N 1.655 121.689 119.914 0.199 0.000 2.324 233 V HA -0.172 3.950 4.120 0.004 0.000 0.250 233 V C 2.779 179.015 176.094 0.237 0.000 1.060 233 V CA 2.295 64.763 62.300 0.280 0.000 1.042 233 V CB -1.082 30.910 31.823 0.281 0.000 0.650 233 V HN 0.907 nan 8.190 nan 0.000 0.450 234 E N -0.261 120.027 120.200 0.146 0.000 2.058 234 E HA -0.182 4.170 4.350 0.004 0.000 0.194 234 E C 2.142 178.804 176.600 0.103 0.000 0.997 234 E CA 1.543 57.999 56.400 0.093 0.000 0.801 234 E CB -0.487 29.251 29.700 0.064 0.000 0.746 234 E HN 0.428 nan 8.360 nan 0.000 0.450 235 V N 0.518 120.516 119.914 0.140 0.000 2.295 235 V HA -0.289 3.833 4.120 0.004 0.000 0.246 235 V C 2.193 178.455 176.094 0.280 0.000 1.049 235 V CA 1.915 64.335 62.300 0.200 0.000 1.024 235 V CB -0.443 31.492 31.823 0.186 0.000 0.648 235 V HN 0.313 nan 8.190 nan 0.000 0.447 236 M N -0.692 119.053 119.600 0.242 0.000 2.108 236 M HA -0.222 4.260 4.480 0.004 0.000 0.261 236 M C 2.282 178.708 176.300 0.209 0.000 1.066 236 M CA 1.914 57.372 55.300 0.263 0.000 1.107 236 M CB -0.517 32.274 32.600 0.319 0.000 1.356 236 M HN 0.207 nan 8.290 nan 0.000 0.406 237 K N -0.188 120.281 120.400 0.115 0.000 2.057 237 K HA -0.179 4.143 4.320 0.004 0.000 0.207 237 K C 2.098 178.653 176.600 -0.075 0.000 1.049 237 K CA 1.321 57.546 56.287 -0.105 0.000 0.931 237 K CB -0.252 32.161 32.500 -0.145 0.000 0.714 237 K HN 0.237 nan 8.250 nan 0.000 0.440 238 R N -0.059 120.419 120.500 -0.037 0.000 2.120 238 R HA -0.148 4.194 4.340 0.004 0.000 0.234 238 R C 1.491 177.654 176.300 -0.228 0.000 1.123 238 R CA 1.444 57.457 56.100 -0.146 0.000 0.975 238 R CB -0.067 30.121 30.300 -0.186 0.000 0.866 238 R HN 0.232 nan 8.270 nan 0.000 0.446 239 Y N -0.961 119.313 120.300 -0.042 0.000 2.523 239 Y HA 0.221 4.773 4.550 0.004 0.000 0.279 239 Y C 1.667 177.519 175.900 -0.081 0.000 1.139 239 Y CA 0.490 58.559 58.100 -0.053 0.000 1.296 239 Y CB 0.468 38.907 38.460 -0.035 0.000 1.045 239 Y HN 0.146 nan 8.280 nan 0.000 0.538 240 A N 0.034 122.868 122.820 0.023 0.000 2.327 240 A HA 0.162 4.485 4.320 0.004 0.000 0.228 240 A C 1.015 178.547 177.584 -0.087 0.000 1.275 240 A CA -0.125 51.885 52.037 -0.046 0.000 0.875 240 A CB -0.295 18.663 19.000 -0.071 0.000 0.925 240 A HN 0.009 nan 8.150 nan 0.000 0.493 241 R N 0.000 120.445 120.500 -0.092 0.000 2.786 241 R HA 0.000 4.342 4.340 0.004 0.000 0.208 241 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 241 R CB 0.000 30.234 30.300 -0.110 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535